Molecule SMILES: CC1C2CC(C2)C1CO
Rotational constants A, B, C (GHz): 2.70564, 1.36441, 1.12619
Dipole moment mu (Debye): 1.2704
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1192.9257
Zero-point vibrational energy (Hartree): 0.207854
Internal energy at 0 K (Hartree): -388.276999
Internal energy at 298.15 K (Hartree): -388.268392
Enthalpy at 298.15 K (Hartree): -388.267448
Free energy at 298.15 K (Hartree): -388.309768
Heat capacity at 298.15 K (cal/mol K): 34.532
Atomization energy at 0 K (kcal/mol): -2155.1307147981
Atomization energy at 298.15 K (kcal/mol): -2170.1714780191
Atomization enthalpy at 298.15 K (kcal/mol): -2183.212370057
Atomization free energy at 298.15 K (kcal/mol): -1999.6967354981