Molecule SMILES: C1NC1C12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.93656, 1.32085, 1.21161
Dipole moment mu (Debye): 0.9271
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1066.4303
Zero-point vibrational energy (Hartree): 0.148783
Internal energy at 0 K (Hartree): -401.864807
Internal energy at 298.15 K (Hartree): -401.857507
Enthalpy at 298.15 K (Hartree): -401.856563
Free energy at 298.15 K (Hartree): -401.897247
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1748.557593554
Atomization energy at 298.15 K (kcal/mol): -1759.9751198091
Atomization enthalpy at 298.15 K (kcal/mol): -1770.051031822
Atomization free energy at 298.15 K (kcal/mol): -1626.036461304