Molecule SMILES: N=C1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.57344, 2.23274, 1.76444
Dipole moment mu (Debye): 3.3923
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 790.4756
Zero-point vibrational energy (Hartree): 0.145704
Internal energy at 0 K (Hartree): -363.869615
Internal energy at 298.15 K (Hartree): -363.863297
Enthalpy at 298.15 K (Hartree): -363.862353
Free energy at 298.15 K (Hartree): -363.899976
Heat capacity at 298.15 K (cal/mol K): 25.28
Atomization energy at 0 K (kcal/mol): -1655.422707774
Atomization energy at 298.15 K (kcal/mol): -1666.567267614
Atomization enthalpy at 298.15 K (kcal/mol): -1676.050811131
Atomization free energy at 298.15 K (kcal/mol): -1540.724102718