Molecule SMILES: CC1C=C(C)C2CCC12
Rotational constants A, B, C (GHz): 2.26297, 1.62829, 1.1013
Dipole moment mu (Debye): 0.2064
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1213.8017
Zero-point vibrational energy (Hartree): 0.206817
Internal energy at 0 K (Hartree): -351.17038
Internal energy at 298.15 K (Hartree): -351.161503
Enthalpy at 298.15 K (Hartree): -351.160559
Free energy at 298.15 K (Hartree): -351.203573
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -2224.9021854901
Atomization energy at 298.15 K (kcal/mol): -2239.7741487901
Atomization enthalpy at 298.15 K (kcal/mol): -2252.815040828
Atomization free energy at 298.15 K (kcal/mol): -2069.9902936781