Molecule SMILES: OC1COC11CNC1=O
Rotational constants A, B, C (GHz): 2.59623, 1.41224, 1.26502
Dipole moment mu (Debye): 3.651
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1050.5734
Zero-point vibrational energy (Hartree): 0.123647
Internal energy at 0 K (Hartree): -475.009661
Internal energy at 298.15 K (Hartree): -475.001114
Enthalpy at 298.15 K (Hartree): -475.00017
Free energy at 298.15 K (Hartree): -475.043422
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1566.4456966281
Atomization energy at 298.15 K (kcal/mol): -1575.302358654
Atomization enthalpy at 298.15 K (kcal/mol): -1584.192278657
Atomization free energy at 298.15 K (kcal/mol): -1457.612418195