Molecule SMILES: CN1CC(C1)C(O)C=O
Rotational constants A, B, C (GHz): 4.23905, 0.8293, 0.7362
Dipole moment mu (Debye): 2.2226
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1544.2357
Zero-point vibrational energy (Hartree): 0.168963
Internal energy at 0 K (Hartree): -440.261831
Internal energy at 298.15 K (Hartree): -440.252281
Enthalpy at 298.15 K (Hartree): -440.251337
Free energy at 298.15 K (Hartree): -440.296877
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1860.675254093
Atomization energy at 298.15 K (kcal/mol): -1872.457363077
Atomization enthalpy at 298.15 K (kcal/mol): -1883.7192671
Atomization free energy at 298.15 K (kcal/mol): -1726.162424853