Molecule SMILES: CCC1(CO1)C(C)C=O
Rotational constants A, B, C (GHz): 2.19747, 1.12391, 1.07947
Dipole moment mu (Debye): 1.9387
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1310.239
Zero-point vibrational energy (Hartree): 0.179025
Internal energy at 0 K (Hartree): -424.219719
Internal energy at 298.15 K (Hartree): -424.209285
Enthalpy at 298.15 K (Hartree): -424.20834
Free energy at 298.15 K (Hartree): -424.256307
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -1982.8537664291
Atomization energy at 298.15 K (kcal/mol): -1994.9703377101
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8246102291
Atomization free energy at 298.15 K (kcal/mol): -1842.9311821