Molecule SMILES: CC1CC11CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.41044, 1.13046, 0.97462
Dipole moment mu (Debye): 4.0018
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1256.5224
Zero-point vibrational energy (Hartree): 0.159342
Internal energy at 0 K (Hartree): -385.92183
Internal energy at 298.15 K (Hartree): -385.913523
Enthalpy at 298.15 K (Hartree): -385.912578
Free energy at 298.15 K (Hartree): -385.954805
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1932.9442106051
Atomization energy at 298.15 K (kcal/mol): -1944.6190155501
Atomization enthalpy at 298.15 K (kcal/mol): -1955.287296059
Atomization free energy at 298.15 K (kcal/mol): -1804.3814217031