Molecule SMILES: N=C1CCC(CC=O)O1
Rotational constants A, B, C (GHz): 3.38241, 0.97295, 0.82115
Dipole moment mu (Debye): 2.5621
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1380.4158
Zero-point vibrational energy (Hartree): 0.147572
Internal energy at 0 K (Hartree): -439.119511
Internal energy at 298.15 K (Hartree): -439.110845
Enthalpy at 298.15 K (Hartree): -439.109901
Free energy at 298.15 K (Hartree): -439.154206
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1771.710793127
Atomization energy at 298.15 K (kcal/mol): -1782.2705145791
Atomization enthalpy at 298.15 K (kcal/mol): -1792.346426592
Atomization free energy at 298.15 K (kcal/mol): -1650.34867