Molecule SMILES: O=CC12CN1CCC=C2
Rotational constants A, B, C (GHz): 2.82572, 1.48228, 1.16669
Dipole moment mu (Debye): 3.188
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1086.9835
Zero-point vibrational energy (Hartree): 0.148286
Internal energy at 0 K (Hartree): -401.938929
Internal energy at 298.15 K (Hartree): -401.931074
Enthalpy at 298.15 K (Hartree): -401.93013
Free energy at 298.15 K (Hartree): -401.971414
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1795.069815652
Atomization energy at 298.15 K (kcal/mol): -1806.1390744121
Atomization enthalpy at 298.15 K (kcal/mol): -1816.214986425
Atomization free energy at 298.15 K (kcal/mol): -1672.576921307