Molecule SMILES: C1C=C2CC=CC3C1C23
Rotational constants A, B, C (GHz): 2.91074, 1.94457, 1.52533
Dipole moment mu (Debye): 0.2708
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 930.2554
Zero-point vibrational energy (Hartree): 0.162977
Internal energy at 0 K (Hartree): -348.740979
Internal energy at 298.15 K (Hartree): -348.734489
Enthalpy at 298.15 K (Hartree): -348.733545
Free energy at 298.15 K (Hartree): -348.771339
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1956.134433209
Atomization energy at 298.15 K (kcal/mol): -1968.9500495161
Atomization enthalpy at 298.15 K (kcal/mol): -1979.618957534
Atomization free energy at 298.15 K (kcal/mol): -1826.1867319441