Molecule SMILES: N=C1OCOC11CCC1
Rotational constants A, B, C (GHz): 2.78767, 1.62885, 1.25097
Dipole moment mu (Debye): 1.6053
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1035.9372
Zero-point vibrational energy (Hartree): 0.149091
Internal energy at 0 K (Hartree): -439.092063
Internal energy at 298.15 K (Hartree): -439.084284
Enthalpy at 298.15 K (Hartree): -439.08334
Free energy at 298.15 K (Hartree): -439.124649
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1754.486926095
Atomization energy at 298.15 K (kcal/mol): -1765.6032480301
Atomization enthalpy at 298.15 K (kcal/mol): -1775.679160043
Atomization free energy at 298.15 K (kcal/mol): -1631.801386487