Molecule SMILES: CC1(CC1)CC2(CC2)O
Rotational constants A, B, C (GHz): 3.04243, 1.07079, 0.99621
Dipole moment mu (Debye): 1.389
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1341.9172
Zero-point vibrational energy (Hartree): 0.203592
Internal energy at 0 K (Hartree): -388.262861
Internal energy at 298.15 K (Hartree): -388.252813
Enthalpy at 298.15 K (Hartree): -388.251868
Free energy at 298.15 K (Hartree): -388.2977
Heat capacity at 298.15 K (cal/mol K): 38.617
Atomization energy at 0 K (kcal/mol): -2146.258992556
Atomization energy at 298.15 K (kcal/mol): -2160.3955153081
Atomization enthalpy at 298.15 K (kcal/mol): -2173.435779837
Atomization free energy at 298.15 K (kcal/mol): -1992.1239568861