Molecule SMILES: CCOC(=N)C=O
Rotational constants A, B, C (GHz): 7.95399, 1.34302, 1.16571
Dipole moment mu (Debye): 2.5046
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 977.2543
Zero-point vibrational energy (Hartree): 0.111841
Internal energy at 0 K (Hartree): -361.728608
Internal energy at 298.15 K (Hartree): -361.720898
Enthalpy at 298.15 K (Hartree): -361.719954
Free energy at 298.15 K (Hartree): -361.760927
Heat capacity at 298.15 K (cal/mol K): 26.086
Atomization energy at 0 K (kcal/mol): -1334.4543643101
Atomization energy at 298.15 K (kcal/mol): -1342.058518372
Atomization enthalpy at 298.15 K (kcal/mol): -1349.763701383
Atomization free energy at 298.15 K (kcal/mol): -1243.226478381