Molecule SMILES: N=C1OCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.9459, 1.76395, 1.35625
Dipole moment mu (Debye): 3.127
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 971.6327
Zero-point vibrational energy (Hartree): 0.150952
Internal energy at 0 K (Hartree): -401.888457
Internal energy at 298.15 K (Hartree): -401.881825
Enthalpy at 298.15 K (Hartree): -401.88088
Free energy at 298.15 K (Hartree): -401.919314
Heat capacity at 298.15 K (cal/mol K): 27.565
Atomization energy at 0 K (kcal/mol): -1763.398181404
Atomization energy at 298.15 K (kcal/mol): -1775.234883671
Atomization enthalpy at 298.15 K (kcal/mol): -1785.310168175
Atomization free energy at 298.15 K (kcal/mol): -1639.883702407