Molecule SMILES: N=C1CNC2CCC2O1
Rotational constants A, B, C (GHz): 3.41677, 1.41336, 1.11802
Dipole moment mu (Debye): 3.5069
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1106.339
Zero-point vibrational energy (Hartree): 0.162536
Internal energy at 0 K (Hartree): -419.201643
Internal energy at 298.15 K (Hartree): -419.194116
Enthalpy at 298.15 K (Hartree): -419.193172
Free energy at 298.15 K (Hartree): -419.233852
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1810.97842382
Atomization energy at 298.15 K (kcal/mol): -1823.141430767
Atomization enthalpy at 298.15 K (kcal/mol): -1833.810338785
Atomization free energy at 298.15 K (kcal/mol): -1681.318749186