Molecule SMILES: OCC1(COC1=N)C=O
Rotational constants A, B, C (GHz): 2.111, 1.42363, 1.21461
Dipole moment mu (Debye): 2.7015
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1098.7688
Zero-point vibrational energy (Hartree): 0.122534
Internal energy at 0 K (Hartree): -475.014845
Internal energy at 298.15 K (Hartree): -475.005829
Enthalpy at 298.15 K (Hartree): -475.004885
Free energy at 298.15 K (Hartree): -475.049222
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1569.6987032841
Atomization energy at 298.15 K (kcal/mol): -1578.261063589
Atomization enthalpy at 298.15 K (kcal/mol): -1587.1509835921
Atomization free energy at 298.15 K (kcal/mol): -1461.251970395