Molecule SMILES: OC12C=CC3CC1C23O
Rotational constants A, B, C (GHz): 2.40977, 1.95771, 1.61128
Dipole moment mu (Debye): 2.0199
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 909.2263
Zero-point vibrational energy (Hartree): 0.135792
Internal energy at 0 K (Hartree): -421.783273
Internal energy at 298.15 K (Hartree): -421.775741
Enthalpy at 298.15 K (Hartree): -421.774797
Free energy at 298.15 K (Hartree): -421.814536
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1709.6652132431
Atomization energy at 298.15 K (kcal/mol): -1720.0486046661
Atomization enthalpy at 298.15 K (kcal/mol): -1729.531520674
Atomization free energy at 298.15 K (kcal/mol): -1593.1430670331