Molecule SMILES: CC12CC(N1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.56599, 1.43751, 1.2301
Dipole moment mu (Debye): 5.3095
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1040.3122
Zero-point vibrational energy (Hartree): 0.149302
Internal energy at 0 K (Hartree): -439.100862
Internal energy at 298.15 K (Hartree): -439.09325
Enthalpy at 298.15 K (Hartree): -439.092306
Free energy at 298.15 K (Hartree): -439.132652
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1760.0083777861
Atomization energy at 298.15 K (kcal/mol): -1771.2294937241
Atomization enthalpy at 298.15 K (kcal/mol): -1781.3054057371
Atomization free energy at 298.15 K (kcal/mol): -1636.823341014