Molecule SMILES: CCC12CC1(CO)CC2
Rotational constants A, B, C (GHz): 2.85051, 1.05369, 0.89992
Dipole moment mu (Debye): 1.6624
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1415.0655
Zero-point vibrational energy (Hartree): 0.205129
Internal energy at 0 K (Hartree): -388.267051
Internal energy at 298.15 K (Hartree): -388.257151
Enthalpy at 298.15 K (Hartree): -388.256207
Free energy at 298.15 K (Hartree): -388.302003
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -2148.888255266
Atomization energy at 298.15 K (kcal/mol): -2163.1176493501
Atomization enthalpy at 298.15 K (kcal/mol): -2176.158541388
Atomization free energy at 298.15 K (kcal/mol): -1994.8241281131