Molecule SMILES: CC(=O)C1CCC(C)=C1
Rotational constants A, B, C (GHz): 2.87695, 1.11325, 0.96525
Dipole moment mu (Debye): 2.3808
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1342.2458
Zero-point vibrational energy (Hartree): 0.181275
Internal energy at 0 K (Hartree): -387.13742
Internal energy at 298.15 K (Hartree): -387.127704
Enthalpy at 298.15 K (Hartree): -387.12676
Free energy at 298.15 K (Hartree): -387.172789
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -2067.8862560011
Atomization energy at 298.15 K (kcal/mol): -2080.454006253
Atomization enthalpy at 298.15 K (kcal/mol): -2092.308906281
Atomization free energy at 298.15 K (kcal/mol): -1927.454761873