Molecule SMILES: O=C1CC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.26216, 1.60476, 1.49805
Dipole moment mu (Debye): 2.8096
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 934.2877
Zero-point vibrational energy (Hartree): 0.136475
Internal energy at 0 K (Hartree): -384.598311
Internal energy at 298.15 K (Hartree): -384.591626
Enthalpy at 298.15 K (Hartree): -384.590682
Free energy at 298.15 K (Hartree): -384.629134
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1730.2757463481
Atomization energy at 298.15 K (kcal/mol): -1741.191265403
Atomization enthalpy at 298.15 K (kcal/mol): -1750.674181411
Atomization free energy at 298.15 K (kcal/mol): -1613.7335198501