Molecule SMILES: CC(O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.88415, 1.41853, 1.30836
Dipole moment mu (Debye): 1.5297
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1041.7139
Zero-point vibrational energy (Hartree): 0.177476
Internal energy at 0 K (Hartree): -349.020635
Internal energy at 298.15 K (Hartree): -349.012235
Enthalpy at 298.15 K (Hartree): -349.011291
Free energy at 298.15 K (Hartree): -349.053594
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1898.4506683841
Atomization energy at 298.15 K (kcal/mol): -1910.955040227
Atomization enthalpy at 298.15 K (kcal/mol): -1922.217571759
Atomization free energy at 298.15 K (kcal/mol): -1765.633995971