Molecule SMILES: COCCC1NC1CO
Rotational constants A, B, C (GHz): 4.45773, 0.57017, 0.55009
Dipole moment mu (Debye): 2.8103
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 2070.4903
Zero-point vibrational energy (Hartree): 0.193095
Internal energy at 0 K (Hartree): -441.438912
Internal energy at 298.15 K (Hartree): -441.428285
Enthalpy at 298.15 K (Hartree): -441.427341
Free energy at 298.15 K (Hartree): -441.476184
Heat capacity at 298.15 K (cal/mol K): 37.151
Atomization energy at 0 K (kcal/mol): -1971.4525554081
Atomization energy at 298.15 K (kcal/mol): -1984.335942687
Atomization enthalpy at 298.15 K (kcal/mol): -1996.78383872
Atomization free energy at 298.15 K (kcal/mol): -1824.9655994301