Molecule SMILES: CC1COC(C1)C(N)=O
Rotational constants A, B, C (GHz): 3.02271, 1.13019, 0.96662
Dipole moment mu (Debye): 3.0047
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1289.5795
Zero-point vibrational energy (Hartree): 0.171605
Internal energy at 0 K (Hartree): -440.336065
Internal energy at 298.15 K (Hartree): -440.326817
Enthalpy at 298.15 K (Hartree): -440.325872
Free energy at 298.15 K (Hartree): -440.370749
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1907.2577571991
Atomization energy at 298.15 K (kcal/mol): -1919.229373901
Atomization enthalpy at 298.15 K (kcal/mol): -1930.490650415
Atomization free energy at 298.15 K (kcal/mol): -1772.517769701