Molecule SMILES: CC12CC1(C)C(=O)C=C2
Rotational constants A, B, C (GHz): 2.51097, 1.7158, 1.23959
Dipole moment mu (Debye): 3.5457
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1063.2779
Zero-point vibrational energy (Hartree): 0.158624
Internal energy at 0 K (Hartree): -385.922807
Internal energy at 298.15 K (Hartree): -385.914151
Enthalpy at 298.15 K (Hartree): -385.913206
Free energy at 298.15 K (Hartree): -385.955592
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1933.557286898
Atomization energy at 298.15 K (kcal/mol): -1945.0130912021
Atomization enthalpy at 298.15 K (kcal/mol): -1955.681371711
Atomization free energy at 298.15 K (kcal/mol): -1804.8752712861