Molecule SMILES: N=C1OCOC1C1CN1
Rotational constants A, B, C (GHz): 2.91308, 1.41925, 1.09008
Dipole moment mu (Debye): 3.1823
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1109.8858
Zero-point vibrational energy (Hartree): 0.13779
Internal energy at 0 K (Hartree): -455.122102
Internal energy at 298.15 K (Hartree): -455.114242
Enthalpy at 298.15 K (Hartree): -455.113298
Free energy at 298.15 K (Hartree): -455.155195
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1624.732497602
Atomization energy at 298.15 K (kcal/mol): -1634.908811055
Atomization enthalpy at 298.15 K (kcal/mol): -1644.391727063
Atomization free energy at 298.15 K (kcal/mol): -1508.742479024