Molecule SMILES: OCC1NC1COC=N
Rotational constants A, B, C (GHz): 4.0453, 0.70184, 0.67609
Dipole moment mu (Debye): 2.1345
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1682.2503
Zero-point vibrational energy (Hartree): 0.15901
Internal energy at 0 K (Hartree): -456.300157
Internal energy at 298.15 K (Hartree): -456.290441
Enthalpy at 298.15 K (Hartree): -456.289497
Free energy at 298.15 K (Hartree): -456.336325
Heat capacity at 298.15 K (cal/mol K): 34.124
Atomization energy at 0 K (kcal/mol): -1736.1209926831
Atomization energy at 298.15 K (kcal/mol): -1746.90975492
Atomization enthalpy at 298.15 K (kcal/mol): -1757.578662938
Atomization free energy at 298.15 K (kcal/mol): -1608.689602508