Molecule SMILES: C1C2C1C1C3C=CC1C23
Rotational constants A, B, C (GHz): 4.42495, 1.56532, 1.51364
Dipole moment mu (Debye): 0.3363
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 931.2515
Zero-point vibrational energy (Hartree): 0.163035
Internal energy at 0 K (Hartree): -348.704437
Internal energy at 298.15 K (Hartree): -348.698451
Enthalpy at 298.15 K (Hartree): -348.697507
Free energy at 298.15 K (Hartree): -348.734226
Heat capacity at 298.15 K (cal/mol K): 27.066
Atomization energy at 0 K (kcal/mol): -1933.203999331
Atomization energy at 298.15 K (kcal/mol): -1946.3358801741
Atomization enthalpy at 298.15 K (kcal/mol): -1957.004788192
Atomization free energy at 298.15 K (kcal/mol): -1802.897990427