Molecule SMILES: CC1C2C(O)C2N2CC12
Rotational constants A, B, C (GHz): 2.08611, 1.94866, 1.5417
Dipole moment mu (Debye): 1.0404
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 991.5411
Zero-point vibrational energy (Hartree): 0.172657
Internal energy at 0 K (Hartree): -403.095084
Internal energy at 298.15 K (Hartree): -403.087206
Enthalpy at 298.15 K (Hartree): -403.086261
Free energy at 298.15 K (Hartree): -403.1269
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1892.7158636331
Atomization energy at 298.15 K (kcal/mol): -1905.547795174
Atomization enthalpy at 298.15 K (kcal/mol): -1916.809071688
Atomization free energy at 298.15 K (kcal/mol): -1756.432203995