Molecule SMILES: OCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.80166, 1.8503, 1.70207
Dipole moment mu (Debye): 1.4609
Isotropic polarizability alpha (Bohr^3): 59.35
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 802.219
Zero-point vibrational energy (Hartree): 0.120453
Internal energy at 0 K (Hartree): -399.779548
Internal energy at 298.15 K (Hartree): -399.772747
Enthalpy at 298.15 K (Hartree): -399.771803
Free energy at 298.15 K (Hartree): -399.811312
Heat capacity at 298.15 K (cal/mol K): 25.352
Atomization energy at 0 K (kcal/mol): -1462.571621822
Atomization energy at 298.15 K (kcal/mol): -1471.635361818
Atomization enthalpy at 298.15 K (kcal/mol): -1479.932913325
Atomization free energy at 298.15 K (kcal/mol): -1361.868349993