Molecule SMILES: CC1CC11COCC=C1
Rotational constants A, B, C (GHz): 3.3053, 1.19513, 1.04409
Dipole moment mu (Debye): 1.3062
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1242.7768
Zero-point vibrational energy (Hartree): 0.1834
Internal energy at 0 K (Hartree): -387.084682
Internal energy at 298.15 K (Hartree): -387.076168
Enthalpy at 298.15 K (Hartree): -387.075224
Free energy at 298.15 K (Hartree): -387.117596
Heat capacity at 298.15 K (cal/mol K): 33.296
Atomization energy at 0 K (kcal/mol): -2034.792686359
Atomization energy at 298.15 K (kcal/mol): -2048.1147024291
Atomization enthalpy at 298.15 K (kcal/mol): -2059.969602457
Atomization free energy at 298.15 K (kcal/mol): -1892.8206576361