Molecule SMILES: CC1(CN1)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.65982, 1.30574, 1.0794
Dipole moment mu (Debye): 2.2394
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1126.9639
Zero-point vibrational energy (Hartree): 0.137168
Internal energy at 0 K (Hartree): -418.013631
Internal energy at 298.15 K (Hartree): -418.005736
Enthalpy at 298.15 K (Hartree): -418.004792
Free energy at 298.15 K (Hartree): -418.046787
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1693.341821626
Atomization energy at 298.15 K (kcal/mol): -1703.496799773
Atomization enthalpy at 298.15 K (kcal/mol): -1712.979715781
Atomization free energy at 298.15 K (kcal/mol): -1577.647359787