Molecule SMILES: CC1=CN=C(N1)C1CO1
Rotational constants A, B, C (GHz): 4.0087, 1.08612, 0.91004
Dipole moment mu (Debye): 2.6828
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1281.6736
Zero-point vibrational energy (Hartree): 0.137113
Internal energy at 0 K (Hartree): -418.031406
Internal energy at 298.15 K (Hartree): -418.023233
Enthalpy at 298.15 K (Hartree): -418.022288
Free energy at 298.15 K (Hartree): -418.064625
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1704.495794101
Atomization energy at 298.15 K (kcal/mol): -1714.476324746
Atomization enthalpy at 298.15 K (kcal/mol): -1723.958613245
Atomization free energy at 298.15 K (kcal/mol): -1588.840865329