Molecule SMILES: CC1(CO1)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.71086, 1.25046, 1.02457
Dipole moment mu (Debye): 2.6956
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1154.034
Zero-point vibrational energy (Hartree): 0.137098
Internal energy at 0 K (Hartree): -418.008914
Internal energy at 298.15 K (Hartree): -418.000919
Enthalpy at 298.15 K (Hartree): -417.999975
Free energy at 298.15 K (Hartree): -418.041998
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1690.3818616731
Atomization energy at 298.15 K (kcal/mol): -1700.47408892
Atomization enthalpy at 298.15 K (kcal/mol): -1709.957004928
Atomization free energy at 298.15 K (kcal/mol): -1574.642219186