Molecule SMILES: OC12C3NC1C=CC23
Rotational constants A, B, C (GHz): 3.44607, 2.39725, 2.13464
Dipole moment mu (Debye): 1.9203
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 708.0673
Zero-point vibrational energy (Hartree): 0.120668
Internal energy at 0 K (Hartree): -362.610707
Internal energy at 298.15 K (Hartree): -362.604696
Enthalpy at 298.15 K (Hartree): -362.603752
Free energy at 298.15 K (Hartree): -362.640294
Heat capacity at 298.15 K (cal/mol K): 25.107
Atomization energy at 0 K (kcal/mol): -1493.298227516
Atomization energy at 298.15 K (kcal/mol): -1502.858327131
Atomization enthalpy at 298.15 K (kcal/mol): -1511.155878638
Atomization free energy at 298.15 K (kcal/mol): -1391.484892266