Molecule SMILES: CC12CC1(C)CC2
Rotational constants A, B, C (GHz): 3.34607, 2.80179, 2.09115
Dipole moment mu (Debye): 0.3154
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 747.3911
Zero-point vibrational energy (Hartree): 0.171348
Internal energy at 0 K (Hartree): -273.769835
Internal energy at 298.15 K (Hartree): -273.762367
Enthalpy at 298.15 K (Hartree): -273.761423
Free energy at 298.15 K (Hartree): -273.800602
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1781.595314895
Atomization energy at 298.15 K (kcal/mol): -1793.795972382
Atomization enthalpy at 298.15 K (kcal/mol): -1804.466135418
Atomization free energy at 298.15 K (kcal/mol): -1656.7862848311