Molecule SMILES: N=C1OC2CC1COC2
Rotational constants A, B, C (GHz): 2.59853, 1.79982, 1.61075
Dipole moment mu (Debye): 3.3995
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 926.9468
Zero-point vibrational energy (Hartree): 0.151573
Internal energy at 0 K (Hartree): -439.109518
Internal energy at 298.15 K (Hartree): -439.102741
Enthalpy at 298.15 K (Hartree): -439.101797
Free energy at 298.15 K (Hartree): -439.140501
Heat capacity at 298.15 K (cal/mol K): 27.632
Atomization energy at 0 K (kcal/mol): -1765.44009569
Atomization energy at 298.15 K (kcal/mol): -1777.185181643
Atomization enthalpy at 298.15 K (kcal/mol): -1787.261093656
Atomization free energy at 298.15 K (kcal/mol): -1641.748659155