Molecule SMILES: CC1=NC=C(N1)C1CO1
Rotational constants A, B, C (GHz): 5.45696, 0.93423, 0.8451
Dipole moment mu (Debye): 4.4391
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1361.6905
Zero-point vibrational energy (Hartree): 0.136713
Internal energy at 0 K (Hartree): -418.027739
Internal energy at 298.15 K (Hartree): -418.019346
Enthalpy at 298.15 K (Hartree): -418.018402
Free energy at 298.15 K (Hartree): -418.061711
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1702.194718598
Atomization energy at 298.15 K (kcal/mol): -1712.037197263
Atomization enthalpy at 298.15 K (kcal/mol): -1721.520113271
Atomization free energy at 298.15 K (kcal/mol): -1587.012304103