Molecule SMILES: N=C1CC2CCOC2O1
Rotational constants A, B, C (GHz): 3.13749, 1.46964, 1.26648
Dipole moment mu (Debye): 3.0364
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1036.4222
Zero-point vibrational energy (Hartree): 0.15102
Internal energy at 0 K (Hartree): -439.124094
Internal energy at 298.15 K (Hartree): -439.116805
Enthalpy at 298.15 K (Hartree): -439.115861
Free energy at 298.15 K (Hartree): -439.156862
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1774.5866668741
Atomization energy at 298.15 K (kcal/mol): -1786.0104682191
Atomization enthalpy at 298.15 K (kcal/mol): -1796.086380232
Atomization free energy at 298.15 K (kcal/mol): -1652.015333904