Molecule SMILES: N=C1OC2CCC12C#N
Rotational constants A, B, C (GHz): 2.23577, 1.79244, 1.26015
Dipole moment mu (Debye): 4.742
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1006.6955
Zero-point vibrational energy (Hartree): 0.113598
Internal energy at 0 K (Hartree): -416.802112
Internal energy at 298.15 K (Hartree): -416.794613
Enthalpy at 298.15 K (Hartree): -416.793669
Free energy at 298.15 K (Hartree): -416.834332
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1560.9543653691
Atomization energy at 298.15 K (kcal/mol): -1569.580731592
Atomization enthalpy at 298.15 K (kcal/mol): -1577.87765559
Atomization free energy at 298.15 K (kcal/mol): -1458.043516878