Molecule SMILES: OCC1OC(=N)C1CO
Rotational constants A, B, C (GHz): 2.74594, 1.11912, 0.86954
Dipole moment mu (Debye): 1.4944
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1315.3112
Zero-point vibrational energy (Hartree): 0.147546
Internal energy at 0 K (Hartree): -476.209073
Internal energy at 298.15 K (Hartree): -476.200007
Enthalpy at 298.15 K (Hartree): -476.199063
Free energy at 298.15 K (Hartree): -476.243369
Heat capacity at 298.15 K (cal/mol K): 33.061
Atomization energy at 0 K (kcal/mol): -1691.235901422
Atomization energy at 298.15 K (kcal/mol): -1701.543991765
Atomization enthalpy at 298.15 K (kcal/mol): -1711.619903778
Atomization free energy at 298.15 K (kcal/mol): -1569.367378532