Molecule SMILES: OC1CC2CC1C21CO1
Rotational constants A, B, C (GHz): 2.43366, 1.86662, 1.42831
Dipole moment mu (Debye): 2.9415
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 977.9662
Zero-point vibrational energy (Hartree): 0.161039
Internal energy at 0 K (Hartree): -422.990877
Internal energy at 298.15 K (Hartree): -422.983568
Enthalpy at 298.15 K (Hartree): -422.982624
Free energy at 298.15 K (Hartree): -423.02222
Heat capacity at 298.15 K (cal/mol K): 30.185
Atomization energy at 0 K (kcal/mol): -1839.5959717651
Atomization energy at 298.15 K (kcal/mol): -1851.896403183
Atomization enthalpy at 298.15 K (kcal/mol): -1862.565311201
Atomization free energy at 298.15 K (kcal/mol): -1709.753064503