Molecule SMILES: CC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.49436, 2.14951, 2.07532
Dipole moment mu (Debye): 0.0458
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3508
Electronic spatial extent r2 (Bohr^2): 802.0954
Zero-point vibrational energy (Hartree): 0.181064
Internal energy at 0 K (Hartree): -311.888467
Internal energy at 298.15 K (Hartree): -311.882127
Enthalpy at 298.15 K (Hartree): -311.881183
Free energy at 298.15 K (Hartree): -311.918405
Heat capacity at 298.15 K (cal/mol K): 27.068
Atomization energy at 0 K (kcal/mol): -1952.189911635
Atomization energy at 298.15 K (kcal/mol): -1965.9875795271
Atomization enthalpy at 298.15 K (kcal/mol): -1977.250111059
Atomization free energy at 298.15 K (kcal/mol): -1817.7335582051