Molecule SMILES: CC1(CO)C=CCC1O
Rotational constants A, B, C (GHz): 2.39939, 1.39998, 1.15538
Dipole moment mu (Debye): 1.5961
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1165.6202
Zero-point vibrational energy (Hartree): 0.181595
Internal energy at 0 K (Hartree): -424.229039
Internal energy at 298.15 K (Hartree): -424.21947
Enthalpy at 298.15 K (Hartree): -424.218526
Free energy at 298.15 K (Hartree): -424.262919
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -1988.7021503091
Atomization energy at 298.15 K (kcal/mol): -2001.361516875
Atomization enthalpy at 298.15 K (kcal/mol): -2013.216416903
Atomization free energy at 298.15 K (kcal/mol): -1847.080271608