Molecule SMILES: CC1CC2=NON=C2C1
Rotational constants A, B, C (GHz): 4.53112, 1.20842, 0.98761
Dipole moment mu (Debye): 4.7135
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1169.5861
Zero-point vibrational energy (Hartree): 0.137561
Internal energy at 0 K (Hartree): -417.984338
Internal energy at 298.15 K (Hartree): -417.977038
Enthalpy at 298.15 K (Hartree): -417.976093
Free energy at 298.15 K (Hartree): -418.01616
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -1674.960200489
Atomization energy at 298.15 K (kcal/mol): -1685.488546491
Atomization enthalpy at 298.15 K (kcal/mol): -1694.97083499
Atomization free energy at 298.15 K (kcal/mol): -1558.4286416441