Molecule SMILES: C1C2C=CC3CCC2C13
Rotational constants A, B, C (GHz): 2.65451, 1.99721, 1.77432
Dipole moment mu (Debye): 0.209
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 914.1138
Zero-point vibrational energy (Hartree): 0.187801
Internal energy at 0 K (Hartree): -349.96244
Internal energy at 298.15 K (Hartree): -349.956073
Enthalpy at 298.15 K (Hartree): -349.955128
Free energy at 298.15 K (Hartree): -349.992585
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -2094.7605839441
Atomization energy at 298.15 K (kcal/mol): -2109.4304893461
Atomization enthalpy at 298.15 K (kcal/mol): -2121.284761865
Atomization free energy at 298.15 K (kcal/mol): -1951.3070064721