Molecule SMILES: CC12CC3NC3C1O2
Rotational constants A, B, C (GHz): 4.40547, 1.952, 1.6596
Dipole moment mu (Debye): 3.1279
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 822.042
Zero-point vibrational energy (Hartree): 0.143189
Internal energy at 0 K (Hartree): -363.825994
Internal energy at 298.15 K (Hartree): -363.819274
Enthalpy at 298.15 K (Hartree): -363.81833
Free energy at 298.15 K (Hartree): -363.85642
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1628.050137685
Atomization energy at 298.15 K (kcal/mol): -1638.9424389071
Atomization enthalpy at 298.15 K (kcal/mol): -1648.425982424
Atomization free energy at 298.15 K (kcal/mol): -1513.3923207141