Molecule SMILES: O=C1C2CC1C=CCC2
Rotational constants A, B, C (GHz): 2.40047, 1.70347, 1.45702
Dipole moment mu (Debye): 2.8537
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1004.29
Zero-point vibrational energy (Hartree): 0.161728
Internal energy at 0 K (Hartree): -385.905356
Internal energy at 298.15 K (Hartree): -385.897897
Enthalpy at 298.15 K (Hartree): -385.896953
Free energy at 298.15 K (Hartree): -385.937084
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1922.606627339
Atomization energy at 298.15 K (kcal/mol): -1934.8135599161
Atomization enthalpy at 298.15 K (kcal/mol): -1945.482467934
Atomization free energy at 298.15 K (kcal/mol): -1793.2613347141