Molecule SMILES: N=C1OC2CC12CC#N
Rotational constants A, B, C (GHz): 3.65119, 1.16968, 0.97821
Dipole moment mu (Debye): 1.6003
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1158.3746
Zero-point vibrational energy (Hartree): 0.11257
Internal energy at 0 K (Hartree): -416.790287
Internal energy at 298.15 K (Hartree): -416.782398
Enthalpy at 298.15 K (Hartree): -416.781454
Free energy at 298.15 K (Hartree): -416.82349
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1553.534071444
Atomization energy at 298.15 K (kcal/mol): -1561.915709157
Atomization enthalpy at 298.15 K (kcal/mol): -1570.212633155
Atomization free energy at 298.15 K (kcal/mol): -1451.2400643