Molecule SMILES: CC1CCC2=NON=C12
Rotational constants A, B, C (GHz): 2.90646, 1.62609, 1.09566
Dipole moment mu (Debye): 4.523
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1078.98
Zero-point vibrational energy (Hartree): 0.137711
Internal energy at 0 K (Hartree): -417.984116
Internal energy at 298.15 K (Hartree): -417.976763
Enthalpy at 298.15 K (Hartree): -417.975819
Free energy at 298.15 K (Hartree): -418.015978
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1674.820893491
Atomization energy at 298.15 K (kcal/mol): -1685.3159815161
Atomization enthalpy at 298.15 K (kcal/mol): -1694.7988975241
Atomization free energy at 298.15 K (kcal/mol): -1558.3144350061