Molecule SMILES: CN1CC1C(O)CO
Rotational constants A, B, C (GHz): 3.97732, 1.20949, 1.04248
Dipole moment mu (Debye): 1.2952
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1160.6992
Zero-point vibrational energy (Hartree): 0.164181
Internal energy at 0 K (Hartree): -402.153125
Internal energy at 298.15 K (Hartree): -402.144056
Enthalpy at 298.15 K (Hartree): -402.143111
Free energy at 298.15 K (Hartree): -402.186853
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1696.309311687
Atomization energy at 298.15 K (kcal/mol): -1707.504072247
Atomization enthalpy at 298.15 K (kcal/mol): -1718.172980265
Atomization free energy at 298.15 K (kcal/mol): -1570.09654399