Molecule SMILES: OCC1C2COC=NC12
Rotational constants A, B, C (GHz): 2.58988, 1.5097, 1.35641
Dipole moment mu (Debye): 2.9323
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1025.6206
Zero-point vibrational energy (Hartree): 0.150088
Internal energy at 0 K (Hartree): -439.071
Internal energy at 298.15 K (Hartree): -439.063101
Enthalpy at 298.15 K (Hartree): -439.062156
Free energy at 298.15 K (Hartree): -439.103824
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1741.2697040281
Atomization energy at 298.15 K (kcal/mol): -1752.3107248831
Atomization enthalpy at 298.15 K (kcal/mol): -1762.386009387
Atomization free energy at 298.15 K (kcal/mol): -1618.733511562