Molecule SMILES: O=CC1CC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.44237, 0.83672, 0.76082
Dipole moment mu (Debye): 1.038
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1441.1919
Zero-point vibrational energy (Hartree): 0.134599
Internal energy at 0 K (Hartree): -421.852286
Internal energy at 298.15 K (Hartree): -421.843652
Enthalpy at 298.15 K (Hartree): -421.842708
Free energy at 298.15 K (Hartree): -421.88731
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1752.9714918601
Atomization energy at 298.15 K (kcal/mol): -1762.6633683651
Atomization enthalpy at 298.15 K (kcal/mol): -1772.146284373
Atomization free energy at 298.15 K (kcal/mol): -1638.809406999