Molecule SMILES: CN(CCOC=N)C=O
Rotational constants A, B, C (GHz): 2.12828, 1.13762, 0.88513
Dipole moment mu (Debye): 5.128
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1368.2709
Zero-point vibrational energy (Hartree): 0.157785
Internal energy at 0 K (Hartree): -456.358665
Internal energy at 298.15 K (Hartree): -456.348461
Enthalpy at 298.15 K (Hartree): -456.347517
Free energy at 298.15 K (Hartree): -456.395735
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1772.835289255
Atomization energy at 298.15 K (kcal/mol): -1783.3178271
Atomization enthalpy at 298.15 K (kcal/mol): -1793.986735118
Atomization free energy at 298.15 K (kcal/mol): -1645.969912198