Molecule SMILES: C1CN=C2NC=CC2O1
Rotational constants A, B, C (GHz): 3.45624, 1.62989, 1.16117
Dipole moment mu (Debye): 1.0771
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1023.7273
Zero-point vibrational energy (Hartree): 0.139555
Internal energy at 0 K (Hartree): -418.016732
Internal energy at 298.15 K (Hartree): -418.009869
Enthalpy at 298.15 K (Hartree): -418.008924
Free energy at 298.15 K (Hartree): -418.047859
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1695.287727035
Atomization energy at 298.15 K (kcal/mol): -1706.09029447
Atomization enthalpy at 298.15 K (kcal/mol): -1715.572582969
Atomization free energy at 298.15 K (kcal/mol): -1578.320049435