Molecule SMILES: OCCC1CC1NC=O
Rotational constants A, B, C (GHz): 2.4807, 0.89479, 0.73271
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1571.4888
Zero-point vibrational energy (Hartree): 0.169838
Internal energy at 0 K (Hartree): -440.287207
Internal energy at 298.15 K (Hartree): -440.277087
Enthalpy at 298.15 K (Hartree): -440.276142
Free energy at 298.15 K (Hartree): -440.323827
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -1876.5989224771
Atomization energy at 298.15 K (kcal/mol): -1888.0233513311
Atomization enthalpy at 298.15 K (kcal/mol): -1899.284627845
Atomization free energy at 298.15 K (kcal/mol): -1743.073792403