Molecule SMILES: CC1C2CC2C1CC=O
Rotational constants A, B, C (GHz): 3.02877, 1.12039, 0.95313
Dipole moment mu (Debye): 2.8115
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1294.1852
Zero-point vibrational energy (Hartree): 0.181492
Internal energy at 0 K (Hartree): -387.071661
Internal energy at 298.15 K (Hartree): -387.062522
Enthalpy at 298.15 K (Hartree): -387.061578
Free energy at 298.15 K (Hartree): -387.106221
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -2026.6218916701
Atomization energy at 298.15 K (kcal/mol): -2039.5517146151
Atomization enthalpy at 298.15 K (kcal/mol): -2051.406614643
Atomization free energy at 298.15 K (kcal/mol): -1885.6827427611