Molecule SMILES: C1OC1C1C2OC=NC12
Rotational constants A, B, C (GHz): 3.42201, 1.40986, 1.30261
Dipole moment mu (Debye): 1.2581
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 992.6209
Zero-point vibrational energy (Hartree): 0.125538
Internal energy at 0 K (Hartree): -437.843836
Internal energy at 298.15 K (Hartree): -437.836742
Enthalpy at 298.15 K (Hartree): -437.835798
Free energy at 298.15 K (Hartree): -437.876081
Heat capacity at 298.15 K (cal/mol K): 26.8
Atomization energy at 0 K (kcal/mol): -1599.0648694661
Atomization energy at 298.15 K (kcal/mol): -1608.833929578
Atomization enthalpy at 298.15 K (kcal/mol): -1617.723849581
Atomization free energy at 298.15 K (kcal/mol): -1489.5363110611