Molecule SMILES: OC(CN1CC1)C=O
Rotational constants A, B, C (GHz): 4.65134, 1.09082, 0.98533
Dipole moment mu (Debye): 2.7979
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1187.7141
Zero-point vibrational energy (Hartree): 0.140621
Internal energy at 0 K (Hartree): -400.968288
Internal energy at 298.15 K (Hartree): -400.959955
Enthalpy at 298.15 K (Hartree): -400.959011
Free energy at 298.15 K (Hartree): -401.00176
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1580.665050568
Atomization energy at 298.15 K (kcal/mol): -1590.544552264
Atomization enthalpy at 298.15 K (kcal/mol): -1600.028095781
Atomization free energy at 298.15 K (kcal/mol): -1467.662602339