Molecule SMILES: CCN1C(=N)OC=C1O
Rotational constants A, B, C (GHz): 2.03346, 1.88101, 1.05452
Dipole moment mu (Debye): 3.8539
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1123.078
Zero-point vibrational energy (Hartree): 0.135574
Internal energy at 0 K (Hartree): -455.164243
Internal energy at 298.15 K (Hartree): -455.155267
Enthalpy at 298.15 K (Hartree): -455.154323
Free energy at 298.15 K (Hartree): -455.198391
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1651.176354371
Atomization energy at 298.15 K (kcal/mol): -1660.65236778
Atomization enthalpy at 298.15 K (kcal/mol): -1670.135283788
Atomization free energy at 298.15 K (kcal/mol): -1535.848357788