Molecule SMILES: CC12CNC3C(O1)C3O2
Rotational constants A, B, C (GHz): 2.90351, 1.94535, 1.64154
Dipole moment mu (Debye): 1.088
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 891.5038
Zero-point vibrational energy (Hartree): 0.149678
Internal energy at 0 K (Hartree): -439.064314
Internal energy at 298.15 K (Hartree): -439.057217
Enthalpy at 298.15 K (Hartree): -439.056273
Free energy at 298.15 K (Hartree): -439.095474
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1737.0741788541
Atomization energy at 298.15 K (kcal/mol): -1748.618461927
Atomization enthalpy at 298.15 K (kcal/mol): -1758.69437394
Atomization free energy at 298.15 K (kcal/mol): -1613.4938114121