Molecule SMILES: C1COC1=NCCO
Rotational constants A, B, C (GHz): 6.62116, 0.95995, 0.87075
Dipole moment mu (Debye): 4.2048
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1302.6271
Zero-point vibrational energy (Hartree): 0.142311
Internal energy at 0 K (Hartree): -400.988172
Internal energy at 298.15 K (Hartree): -400.97999
Enthalpy at 298.15 K (Hartree): -400.979046
Free energy at 298.15 K (Hartree): -401.022024
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1593.1424395241
Atomization energy at 298.15 K (kcal/mol): -1603.116695079
Atomization enthalpy at 298.15 K (kcal/mol): -1612.600238596
Atomization free energy at 298.15 K (kcal/mol): -1480.378444715