Molecule SMILES: CC1CC2CC2(CO)O1
Rotational constants A, B, C (GHz): 2.47757, 1.39497, 1.1011
Dipole moment mu (Debye): 1.6704
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1202.3553
Zero-point vibrational energy (Hartree): 0.182419
Internal energy at 0 K (Hartree): -424.219993
Internal energy at 298.15 K (Hartree): -424.211041
Enthalpy at 298.15 K (Hartree): -424.210097
Free energy at 298.15 K (Hartree): -424.253741
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1983.0257038951
Atomization energy at 298.15 K (kcal/mol): -1996.0722435141
Atomization enthalpy at 298.15 K (kcal/mol): -2007.9271435421
Atomization free energy at 298.15 K (kcal/mol): -1841.3209940061