Molecule SMILES: O=C1CC2CC2C=CN1
Rotational constants A, B, C (GHz): 2.60317, 1.70647, 1.23696
Dipole moment mu (Debye): 3.0215
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1029.995
Zero-point vibrational energy (Hartree): 0.150719
Internal energy at 0 K (Hartree): -401.980879
Internal energy at 298.15 K (Hartree): -401.973385
Enthalpy at 298.15 K (Hartree): -401.97244
Free energy at 298.15 K (Hartree): -402.012819
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1821.3938182021
Atomization energy at 298.15 K (kcal/mol): -1832.689607711
Atomization enthalpy at 298.15 K (kcal/mol): -1842.764892215
Atomization free energy at 298.15 K (kcal/mol): -1698.558931452