Molecule SMILES: C1C2C1C1=CCC3C2C13
Rotational constants A, B, C (GHz): 3.17018, 1.93496, 1.60779
Dipole moment mu (Debye): 0.4781
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 899.3255
Zero-point vibrational energy (Hartree): 0.162758
Internal energy at 0 K (Hartree): -348.68146
Internal energy at 298.15 K (Hartree): -348.675266
Enthalpy at 298.15 K (Hartree): -348.674321
Free energy at 298.15 K (Hartree): -348.711517
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1918.7857250381
Atomization energy at 298.15 K (kcal/mol): -1931.7870840091
Atomization enthalpy at 298.15 K (kcal/mol): -1942.455364518
Atomization free energy at 298.15 K (kcal/mol): -1788.6478885461