Molecule SMILES: CC1CC2C(O)CC12C
Rotational constants A, B, C (GHz): 2.24621, 1.43674, 1.1776
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1205.1422
Zero-point vibrational energy (Hartree): 0.204997
Internal energy at 0 K (Hartree): -388.272682
Internal energy at 298.15 K (Hartree): -388.263203
Enthalpy at 298.15 K (Hartree): -388.262259
Free energy at 298.15 K (Hartree): -388.306342
Heat capacity at 298.15 K (cal/mol K): 37.086
Atomization energy at 0 K (kcal/mol): -2152.421758445
Atomization energy at 298.15 K (kcal/mol): -2166.915333818
Atomization enthalpy at 298.15 K (kcal/mol): -2179.956225856
Atomization free energy at 298.15 K (kcal/mol): -1997.546889664