Molecule SMILES: CC1C2C(O)C3N2C13C
Rotational constants A, B, C (GHz): 2.39229, 1.68197, 1.32205
Dipole moment mu (Debye): 2.2952
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1062.6625
Zero-point vibrational energy (Hartree): 0.170445
Internal energy at 0 K (Hartree): -403.09758
Internal energy at 298.15 K (Hartree): -403.088765
Enthalpy at 298.15 K (Hartree): -403.087821
Free energy at 298.15 K (Hartree): -403.130653
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1894.2821260971
Atomization energy at 298.15 K (kcal/mol): -1906.5260817051
Atomization enthalpy at 298.15 K (kcal/mol): -1917.787985728
Atomization free energy at 298.15 K (kcal/mol): -1758.787245272