Molecule SMILES: OC12CC1CC21CO1
Rotational constants A, B, C (GHz): 3.34074, 2.17963, 1.66292
Dipole moment mu (Debye): 1.2659
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 809.0066
Zero-point vibrational energy (Hartree): 0.12993
Internal energy at 0 K (Hartree): -383.681779
Internal energy at 298.15 K (Hartree): -383.674792
Enthalpy at 298.15 K (Hartree): -383.673848
Free energy at 298.15 K (Hartree): -383.712602
Heat capacity at 298.15 K (cal/mol K): 27.594
Atomization energy at 0 K (kcal/mol): -1549.8248657451
Atomization energy at 298.15 K (kcal/mol): -1559.66106932
Atomization enthalpy at 298.15 K (kcal/mol): -1568.551616832
Atomization free energy at 298.15 K (kcal/mol): -1442.15373398