Molecule SMILES: CN(C=O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.26958, 1.12612, 1.02836
Dipole moment mu (Debye): 2.7379
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1208.2595
Zero-point vibrational energy (Hartree): 0.146581
Internal energy at 0 K (Hartree): -439.055115
Internal energy at 298.15 K (Hartree): -439.046377
Enthalpy at 298.15 K (Hartree): -439.045433
Free energy at 298.15 K (Hartree): -439.089166
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1731.301723563
Atomization energy at 298.15 K (kcal/mol): -1741.816264367
Atomization enthalpy at 298.15 K (kcal/mol): -1751.89217638
Atomization free energy at 298.15 K (kcal/mol): -1609.53548464