Molecule SMILES: C1C=CCOC(=N1)CO
Rotational constants A, B, C (GHz): 3.24058, 1.21433, 0.90967
Dipole moment mu (Debye): 3.7829
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1258.9304
Zero-point vibrational energy (Hartree): 0.14801
Internal energy at 0 K (Hartree): -439.083372
Internal energy at 298.15 K (Hartree): -439.074798
Enthalpy at 298.15 K (Hartree): -439.073854
Free energy at 298.15 K (Hartree): -439.117184
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1749.033245376
Atomization energy at 298.15 K (kcal/mol): -1759.650697656
Atomization enthalpy at 298.15 K (kcal/mol): -1769.726609669
Atomization free energy at 298.15 K (kcal/mol): -1627.117031802