Molecule SMILES: CCC1CC(CO)C=C1
Rotational constants A, B, C (GHz): 4.66568, 0.75578, 0.69713
Dipole moment mu (Debye): 1.3498
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1699.1655
Zero-point vibrational energy (Hartree): 0.205715
Internal energy at 0 K (Hartree): -388.303993
Internal energy at 298.15 K (Hartree): -388.294073
Enthalpy at 298.15 K (Hartree): -388.293129
Free energy at 298.15 K (Hartree): -388.339326
Heat capacity at 298.15 K (cal/mol K): 36.819
Atomization energy at 0 K (kcal/mol): -2172.0696927441
Atomization energy at 298.15 K (kcal/mol): -2186.2865366481
Atomization enthalpy at 298.15 K (kcal/mol): -2199.327428686
Atomization free energy at 298.15 K (kcal/mol): -2018.2446465201