Molecule SMILES: COCC1C=CCC1C
Rotational constants A, B, C (GHz): 2.65353, 1.06145, 0.84039
Dipole moment mu (Debye): 1.0602
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1473.9789
Zero-point vibrational energy (Hartree): 0.205586
Internal energy at 0 K (Hartree): -388.293676
Internal energy at 298.15 K (Hartree): -388.283902
Enthalpy at 298.15 K (Hartree): -388.282958
Free energy at 298.15 K (Hartree): -388.328718
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -2165.5956823911
Atomization energy at 298.15 K (kcal/mol): -2179.9041426091
Atomization enthalpy at 298.15 K (kcal/mol): -2192.945034647
Atomization free energy at 298.15 K (kcal/mol): -2011.5880310481