Molecule SMILES: CCN=C1C(O)CN1C
Rotational constants A, B, C (GHz): 2.27774, 1.14391, 0.80736
Dipole moment mu (Debye): 2.6912
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1480.0097
Zero-point vibrational energy (Hartree): 0.180798
Internal energy at 0 K (Hartree): -420.391017
Internal energy at 298.15 K (Hartree): -420.380435
Enthalpy at 298.15 K (Hartree): -420.37949
Free energy at 298.15 K (Hartree): -420.427624
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -1929.469693272
Atomization energy at 298.15 K (kcal/mol): -1941.492765712
Atomization enthalpy at 298.15 K (kcal/mol): -1953.347038231
Atomization free energy at 298.15 K (kcal/mol): -1789.198841448