Molecule SMILES: O=CC12CCC1C1CC21
Rotational constants A, B, C (GHz): 2.67763, 1.6005, 1.33271
Dipole moment mu (Debye): 2.5305
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1029.8321
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -385.844039
Internal energy at 298.15 K (Hartree): -385.836289
Enthalpy at 298.15 K (Hartree): -385.835345
Free energy at 298.15 K (Hartree): -385.876626
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1884.1296579861
Atomization energy at 298.15 K (kcal/mol): -1896.1539854441
Atomization enthalpy at 298.15 K (kcal/mol): -1906.822893462
Atomization free energy at 298.15 K (kcal/mol): -1755.3233955921