Molecule SMILES: CCC1CCC(O1)C=O
Rotational constants A, B, C (GHz): 2.43307, 1.23568, 0.93077
Dipole moment mu (Debye): 3.0219
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1334.8022
Zero-point vibrational energy (Hartree): 0.181753
Internal energy at 0 K (Hartree): -424.249904
Internal energy at 298.15 K (Hartree): -424.24042
Enthalpy at 298.15 K (Hartree): -424.239476
Free energy at 298.15 K (Hartree): -424.28514
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -2001.7951255941
Atomization energy at 298.15 K (kcal/mol): -2014.5078304251
Atomization enthalpy at 298.15 K (kcal/mol): -2026.3627304531
Atomization free energy at 298.15 K (kcal/mol): -1861.0241490971