Molecule SMILES: C1C2CC1C1=C2CCC1
Rotational constants A, B, C (GHz): 3.57477, 1.4308, 1.24029
Dipole moment mu (Debye): 0.0749
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1096.5919
Zero-point vibrational energy (Hartree): 0.186625
Internal energy at 0 K (Hartree): -349.933273
Internal energy at 298.15 K (Hartree): -349.926186
Enthalpy at 298.15 K (Hartree): -349.925242
Free energy at 298.15 K (Hartree): -349.964792
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -2076.458028941
Atomization energy at 298.15 K (kcal/mol): -2090.676127863
Atomization enthalpy at 298.15 K (kcal/mol): -2102.531027891
Atomization free energy at 298.15 K (kcal/mol): -1933.866648835