Molecule SMILES: N=COC1CCC1C#N
Rotational constants A, B, C (GHz): 2.48002, 1.20755, 0.90483
Dipole moment mu (Debye): 6.2446
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1289.0328
Zero-point vibrational energy (Hartree): 0.135797
Internal energy at 0 K (Hartree): -418.004036
Internal energy at 298.15 K (Hartree): -417.995189
Enthalpy at 298.15 K (Hartree): -417.994245
Free energy at 298.15 K (Hartree): -418.039106
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1687.320872771
Atomization energy at 298.15 K (kcal/mol): -1696.87846235
Atomization enthalpy at 298.15 K (kcal/mol): -1706.361378358
Atomization free energy at 298.15 K (kcal/mol): -1572.827463158