Molecule SMILES: CC1=C(CCC1)C1CO1
Rotational constants A, B, C (GHz): 2.6387, 1.24578, 0.91979
Dipole moment mu (Debye): 1.8526
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1326.0013
Zero-point vibrational energy (Hartree): 0.182666
Internal energy at 0 K (Hartree): -387.092733
Internal energy at 298.15 K (Hartree): -387.083688
Enthalpy at 298.15 K (Hartree): -387.082743
Free energy at 298.15 K (Hartree): -387.126943
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -2039.8447613181
Atomization energy at 298.15 K (kcal/mol): -2052.8335701091
Atomization enthalpy at 298.15 K (kcal/mol): -2064.687842628
Atomization free energy at 298.15 K (kcal/mol): -1898.6859842591