Molecule SMILES: CCN1C(=N)COC1=O
Rotational constants A, B, C (GHz): 2.12217, 1.80274, 1.05823
Dipole moment mu (Debye): 2.8939
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1124.3735
Zero-point vibrational energy (Hartree): 0.137176
Internal energy at 0 K (Hartree): -455.215838
Internal energy at 298.15 K (Hartree): -455.207322
Enthalpy at 298.15 K (Hartree): -455.206378
Free energy at 298.15 K (Hartree): -455.249952
Heat capacity at 298.15 K (cal/mol K): 30.58
Atomization energy at 0 K (kcal/mol): -1683.552681226
Atomization energy at 298.15 K (kcal/mol): -1693.317348775
Atomization enthalpy at 298.15 K (kcal/mol): -1702.800264783
Atomization free energy at 298.15 K (kcal/mol): -1568.203349337