Molecule SMILES: CC(=N)Nc1cocn1
Rotational constants A, B, C (GHz): 4.71229, 0.99532, 0.826
Dipole moment mu (Debye): 2.3258
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1318.13
Zero-point vibrational energy (Hartree): 0.125919
Internal energy at 0 K (Hartree): -434.101533
Internal energy at 298.15 K (Hartree): -434.093498
Enthalpy at 298.15 K (Hartree): -434.092554
Free energy at 298.15 K (Hartree): -434.134905
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1599.8969464
Atomization energy at 298.15 K (kcal/mol): -1609.074893034
Atomization enthalpy at 298.15 K (kcal/mol): -1617.964813037
Atomization free energy at 298.15 K (kcal/mol): -1490.715400472