Molecule SMILES: c1c(=O)ncoc(=O)n1
Rotational constants A, B, C (GHz): 2.99432, 1.63456, 1.27229
Dipole moment mu (Debye): 3.0309
Isotropic polarizability alpha (Bohr^3): 59.11
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 920.9167
Zero-point vibrational energy (Hartree): 0.065945
Internal energy at 0 K (Hartree): -488.721226
Internal energy at 298.15 K (Hartree): -488.714353
Enthalpy at 298.15 K (Hartree): -488.713409
Free energy at 298.15 K (Hartree): -488.753065
Heat capacity at 298.15 K (cal/mol K): 24.566
Atomization energy at 0 K (kcal/mol): -1237.5312066971
Atomization energy at 298.15 K (kcal/mol): -1242.9949275601
Atomization enthalpy at 298.15 K (kcal/mol): -1248.9198675381
Atomization free energy at 298.15 K (kcal/mol): -1160.6111534771