Molecule SMILES: OC12CC1C1OCC1=C2
Rotational constants A, B, C (GHz): 3.99356, 1.38885, 1.21559
Dipole moment mu (Debye): 1.8111
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1024.9915
Zero-point vibrational energy (Hartree): 0.136446
Internal energy at 0 K (Hartree): -421.763973
Internal energy at 298.15 K (Hartree): -421.756659
Enthalpy at 298.15 K (Hartree): -421.755715
Free energy at 298.15 K (Hartree): -421.795384
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1697.5542895431
Atomization energy at 298.15 K (kcal/mol): -1708.074477928
Atomization enthalpy at 298.15 K (kcal/mol): -1717.557393936
Atomization free energy at 298.15 K (kcal/mol): -1581.1250146651