Molecule SMILES: CC(O)C1(CC1)C1CC1
Rotational constants A, B, C (GHz): 2.50326, 1.32063, 1.02572
Dipole moment mu (Debye): 1.3279
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1275.5082
Zero-point vibrational energy (Hartree): 0.204532
Internal energy at 0 K (Hartree): -388.261002
Internal energy at 298.15 K (Hartree): -388.251131
Enthalpy at 298.15 K (Hartree): -388.250186
Free energy at 298.15 K (Hartree): -388.29586
Heat capacity at 298.15 K (cal/mol K): 38.073
Atomization energy at 0 K (kcal/mol): -2145.0924533251
Atomization energy at 298.15 K (kcal/mol): -2159.34004517
Atomization enthalpy at 298.15 K (kcal/mol): -2172.380309699
Atomization free energy at 298.15 K (kcal/mol): -1990.969340326