Molecule SMILES: CC1=CC2CC3C2C13C
Rotational constants A, B, C (GHz): 2.5083, 1.86884, 1.31897
Dipole moment mu (Debye): 0.3663
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1053.8416
Zero-point vibrational energy (Hartree): 0.183247
Internal energy at 0 K (Hartree): -349.939753
Internal energy at 298.15 K (Hartree): -349.931702
Enthalpy at 298.15 K (Hartree): -349.930758
Free energy at 298.15 K (Hartree): -349.971639
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -2080.524287261
Atomization energy at 298.15 K (kcal/mol): -2094.137467507
Atomization enthalpy at 298.15 K (kcal/mol): -2105.992367535
Atomization free energy at 298.15 K (kcal/mol): -1938.163202958