Molecule SMILES: CC1CC(C1O)C(C)=O
Rotational constants A, B, C (GHz): 2.78255, 1.1386, 0.90493
Dipole moment mu (Debye): 2.605
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1351.3273
Zero-point vibrational energy (Hartree): 0.17999
Internal energy at 0 K (Hartree): -424.241421
Internal energy at 298.15 K (Hartree): -424.231224
Enthalpy at 298.15 K (Hartree): -424.23028
Free energy at 298.15 K (Hartree): -424.276989
Heat capacity at 298.15 K (cal/mol K): 36.989
Atomization energy at 0 K (kcal/mol): -1996.4719667471
Atomization energy at 298.15 K (kcal/mol): -2008.7372576611
Atomization enthalpy at 298.15 K (kcal/mol): -2020.592157689
Atomization free energy at 298.15 K (kcal/mol): -1855.9093232381