Molecule SMILES: O=C1CC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.5389, 1.6975, 1.65959
Dipole moment mu (Debye): 3.0009
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 950.5625
Zero-point vibrational energy (Hartree): 0.162824
Internal energy at 0 K (Hartree): -385.936126
Internal energy at 298.15 K (Hartree): -385.929118
Enthalpy at 298.15 K (Hartree): -385.928173
Free energy at 298.15 K (Hartree): -385.967379
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1941.9150792691
Atomization energy at 298.15 K (kcal/mol): -1954.405018405
Atomization enthalpy at 298.15 K (kcal/mol): -1965.073298914
Atomization free energy at 298.15 K (kcal/mol): -1812.271719869