Molecule SMILES: CC12CCC1C2C1CC1
Rotational constants A, B, C (GHz): 2.7461, 1.18095, 1.01148
Dipole moment mu (Debye): 0.2542
Isotropic polarizability alpha (Bohr^3): 90.72
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1323.2024
Zero-point vibrational energy (Hartree): 0.206217
Internal energy at 0 K (Hartree): -351.117312
Internal energy at 298.15 K (Hartree): -351.108352
Enthalpy at 298.15 K (Hartree): -351.107408
Free energy at 298.15 K (Hartree): -351.151147
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -2191.6015378781
Atomization energy at 298.15 K (kcal/mol): -2206.4214179311
Atomization enthalpy at 298.15 K (kcal/mol): -2219.462309969
Atomization free energy at 298.15 K (kcal/mol): -2037.092506844