Molecule SMILES: CCOC(=N)OC
Rotational constants A, B, C (GHz): 7.95294, 1.3469, 1.17739
Dipole moment mu (Debye): 1.2128
Isotropic polarizability alpha (Bohr^3): 59.05
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1018.8532
Zero-point vibrational energy (Hartree): 0.135558
Internal energy at 0 K (Hartree): -362.923114
Internal energy at 298.15 K (Hartree): -362.914882
Enthalpy at 298.15 K (Hartree): -362.913937
Free energy at 298.15 K (Hartree): -362.95593
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1456.16600995
Atomization energy at 298.15 K (kcal/mol): -1465.219709802
Atomization enthalpy at 298.15 K (kcal/mol): -1474.110257314
Atomization free energy at 298.15 K (kcal/mol): -1351.879034222