Molecule SMILES: CC1=CNC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.51168, 0.9261, 0.84076
Dipole moment mu (Debye): 1.0526
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1387.1504
Zero-point vibrational energy (Hartree): 0.148348
Internal energy at 0 K (Hartree): -401.968443
Internal energy at 298.15 K (Hartree): -401.959983
Enthalpy at 298.15 K (Hartree): -401.959038
Free energy at 298.15 K (Hartree): -402.001944
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1813.590116278
Atomization energy at 298.15 K (kcal/mol): -1824.2797320931
Atomization enthalpy at 298.15 K (kcal/mol): -1834.355016597
Atomization free energy at 298.15 K (kcal/mol): -1691.734771077