Molecule SMILES: CCC1(O)CC1(C)C=O
Rotational constants A, B, C (GHz): 3.06181, 1.0593, 0.92676
Dipole moment mu (Debye): 4.277
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1352.6053
Zero-point vibrational energy (Hartree): 0.178801
Internal energy at 0 K (Hartree): -424.231567
Internal energy at 298.15 K (Hartree): -424.221039
Enthalpy at 298.15 K (Hartree): -424.220095
Free energy at 298.15 K (Hartree): -424.266835
Heat capacity at 298.15 K (cal/mol K): 38.581
Atomization energy at 0 K (kcal/mol): -1990.2884930611
Atomization energy at 298.15 K (kcal/mol): -2002.3460784961
Atomization enthalpy at 298.15 K (kcal/mol): -2014.200978524
Atomization free energy at 298.15 K (kcal/mol): -1849.537596852