Molecule SMILES: N=COC1(CC1)C1CN1
Rotational constants A, B, C (GHz): 2.29226, 1.34968, 0.97659
Dipole moment mu (Debye): 3.8014
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1252.7133
Zero-point vibrational energy (Hartree): 0.158858
Internal energy at 0 K (Hartree): -419.150377
Internal energy at 298.15 K (Hartree): -419.141416
Enthalpy at 298.15 K (Hartree): -419.140472
Free energy at 298.15 K (Hartree): -419.184722
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1778.808547426
Atomization energy at 298.15 K (kcal/mol): -1790.071706467
Atomization enthalpy at 298.15 K (kcal/mol): -1800.740614485
Atomization free energy at 298.15 K (kcal/mol): -1650.489232016