Molecule SMILES: C1CC2(CC2)C=C1C=O
Rotational constants A, B, C (GHz): 4.37767, 0.96616, 0.85546
Dipole moment mu (Debye): 3.8376
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1362.2652
Zero-point vibrational energy (Hartree): 0.159567
Internal energy at 0 K (Hartree): -385.910614
Internal energy at 298.15 K (Hartree): -385.902277
Enthalpy at 298.15 K (Hartree): -385.901333
Free energy at 298.15 K (Hartree): -385.944027
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1925.9060696611
Atomization energy at 298.15 K (kcal/mol): -1937.5620493361
Atomization enthalpy at 298.15 K (kcal/mol): -1948.230957354
Atomization free energy at 298.15 K (kcal/mol): -1797.6181297011