Molecule SMILES: N=C1N2CC2C11CCO1
Rotational constants A, B, C (GHz): 2.92914, 1.57965, 1.28871
Dipole moment mu (Debye): 3.297
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1016.4167
Zero-point vibrational energy (Hartree): 0.136524
Internal energy at 0 K (Hartree): -417.93858
Internal energy at 298.15 K (Hartree): -417.93094
Enthalpy at 298.15 K (Hartree): -417.929996
Free energy at 298.15 K (Hartree): -417.97112
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1646.246643667
Atomization energy at 298.15 K (kcal/mol): -1656.5616366091
Atomization enthalpy at 298.15 K (kcal/mol): -1666.044552617
Atomization free energy at 298.15 K (kcal/mol): -1530.165636284