Molecule SMILES: CC12CCNC1C(=O)O2
Rotational constants A, B, C (GHz): 2.24276, 1.86692, 1.32069
Dipole moment mu (Debye): 5.1256
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1016.7438
Zero-point vibrational energy (Hartree): 0.149233
Internal energy at 0 K (Hartree): -439.121816
Internal energy at 298.15 K (Hartree): -439.114066
Enthalpy at 298.15 K (Hartree): -439.113122
Free energy at 298.15 K (Hartree): -439.153882
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1773.1572013721
Atomization energy at 298.15 K (kcal/mol): -1784.291721068
Atomization enthalpy at 298.15 K (kcal/mol): -1794.367633081
Atomization free energy at 298.15 K (kcal/mol): -1650.1453570841