Molecule SMILES: OC1C2OC1C2C1CN1
Rotational constants A, B, C (GHz): 3.62985, 1.16893, 1.02289
Dipole moment mu (Debye): 1.8268
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1181.2582
Zero-point vibrational energy (Hartree): 0.148362
Internal energy at 0 K (Hartree): -438.970497
Internal energy at 298.15 K (Hartree): -438.962865
Enthalpy at 298.15 K (Hartree): -438.961921
Free energy at 298.15 K (Hartree): -439.002936
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1678.2031670011
Atomization energy at 298.15 K (kcal/mol): -1689.4117327591
Atomization enthalpy at 298.15 K (kcal/mol): -1699.487644772
Atomization free energy at 298.15 K (kcal/mol): -1555.42538357