Molecule SMILES: N=C1OCOC11CC1
Rotational constants A, B, C (GHz): 3.15807, 2.40718, 1.56712
Dipole moment mu (Debye): 1.7547
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 807.6239
Zero-point vibrational energy (Hartree): 0.119777
Internal energy at 0 K (Hartree): -399.796346
Internal energy at 298.15 K (Hartree): -399.789551
Enthalpy at 298.15 K (Hartree): -399.788606
Free energy at 298.15 K (Hartree): -399.827394
Heat capacity at 298.15 K (cal/mol K): 25.699
Atomization energy at 0 K (kcal/mol): -1473.112518004
Atomization energy at 298.15 K (kcal/mol): -1482.180023054
Atomization enthalpy at 298.15 K (kcal/mol): -1490.476947052
Atomization free energy at 298.15 K (kcal/mol): -1371.959949731