Molecule SMILES: OC(C=O)C1COC1=N
Rotational constants A, B, C (GHz): 2.9684, 1.17871, 0.88173
Dipole moment mu (Debye): 1.69
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1242.6061
Zero-point vibrational energy (Hartree): 0.123181
Internal energy at 0 K (Hartree): -475.021959
Internal energy at 298.15 K (Hartree): -475.013414
Enthalpy at 298.15 K (Hartree): -475.01247
Free energy at 298.15 K (Hartree): -475.055934
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1574.1628023101
Atomization energy at 298.15 K (kcal/mol): -1583.020719354
Atomization enthalpy at 298.15 K (kcal/mol): -1591.910639357
Atomization free energy at 298.15 K (kcal/mol): -1465.463810803