Molecule SMILES: CC1=CN=C(O1)C1CN1
Rotational constants A, B, C (GHz): 5.35885, 0.98332, 0.88769
Dipole moment mu (Debye): 2.5616
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1320.6633
Zero-point vibrational energy (Hartree): 0.137508
Internal energy at 0 K (Hartree): -418.023572
Internal energy at 298.15 K (Hartree): -418.01549
Enthalpy at 298.15 K (Hartree): -418.014546
Free energy at 298.15 K (Hartree): -418.056875
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1699.579888595
Atomization energy at 298.15 K (kcal/mol): -1709.617522559
Atomization enthalpy at 298.15 K (kcal/mol): -1719.100438567
Atomization free energy at 298.15 K (kcal/mol): -1583.977670579