Molecule SMILES: O=CC1CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.52719, 1.23078, 1.00033
Dipole moment mu (Debye): 2.5888
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1176.7067
Zero-point vibrational energy (Hartree): 0.148221
Internal energy at 0 K (Hartree): -401.93154
Internal energy at 298.15 K (Hartree): -401.923714
Enthalpy at 298.15 K (Hartree): -401.922769
Free energy at 298.15 K (Hartree): -401.964351
Heat capacity at 298.15 K (cal/mol K): 29.808
Atomization energy at 0 K (kcal/mol): -1790.433151651
Atomization energy at 298.15 K (kcal/mol): -1801.520608172
Atomization enthalpy at 298.15 K (kcal/mol): -1811.595892676
Atomization free energy at 298.15 K (kcal/mol): -1668.14482524