Molecule SMILES: CN(C=O)C1COC1=N
Rotational constants A, B, C (GHz): 2.75317, 1.18267, 0.98031
Dipole moment mu (Debye): 4.2949
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1228.8067
Zero-point vibrational energy (Hartree): 0.135506
Internal energy at 0 K (Hartree): -455.154412
Internal energy at 298.15 K (Hartree): -455.145425
Enthalpy at 298.15 K (Hartree): -455.144481
Free energy at 298.15 K (Hartree): -455.189452
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1645.007313392
Atomization energy at 298.15 K (kcal/mol): -1654.476424202
Atomization enthalpy at 298.15 K (kcal/mol): -1663.95934021
Atomization free energy at 298.15 K (kcal/mol): -1530.239054837