Molecule SMILES: CC1C2CC1(N)C(=O)O2
Rotational constants A, B, C (GHz): 2.58229, 1.69774, 1.32072
Dipole moment mu (Debye): 4.202
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1014.2072
Zero-point vibrational energy (Hartree): 0.148546
Internal energy at 0 K (Hartree): -439.100533
Internal energy at 298.15 K (Hartree): -439.092391
Enthalpy at 298.15 K (Hartree): -439.091446
Free energy at 298.15 K (Hartree): -439.132842
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -1759.801927325
Atomization energy at 298.15 K (kcal/mol): -1770.6904634931
Atomization enthalpy at 298.15 K (kcal/mol): -1780.7657479971
Atomization free energy at 298.15 K (kcal/mol): -1636.942567724