Molecule SMILES: O=C1CC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.59587, 1.78984, 1.27762
Dipole moment mu (Debye): 4.9368
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 992.6281
Zero-point vibrational energy (Hartree): 0.137281
Internal energy at 0 K (Hartree): -421.852645
Internal energy at 298.15 K (Hartree): -421.845379
Enthalpy at 298.15 K (Hartree): -421.844435
Free energy at 298.15 K (Hartree): -421.884677
Heat capacity at 298.15 K (cal/mol K): 28.438
Atomization energy at 0 K (kcal/mol): -1753.1967675911
Atomization energy at 298.15 K (kcal/mol): -1763.747076408
Atomization enthalpy at 298.15 K (kcal/mol): -1773.229992416
Atomization free energy at 298.15 K (kcal/mol): -1637.1571758021