Molecule SMILES: CC1C2C(O)C1N2C
Rotational constants A, B, C (GHz): 3.4606, 1.79814, 1.39088
Dipole moment mu (Debye): 0.8882
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 955.6271
Zero-point vibrational energy (Hartree): 0.164604
Internal energy at 0 K (Hartree): -364.971444
Internal energy at 298.15 K (Hartree): -364.963134
Enthalpy at 298.15 K (Hartree): -364.96219
Free energy at 298.15 K (Hartree): -365.003841
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1718.9787018211
Atomization energy at 298.15 K (kcal/mol): -1730.6503692211
Atomization enthalpy at 298.15 K (kcal/mol): -1741.319904748
Atomization free energy at 298.15 K (kcal/mol): -1592.1867433171