Molecule SMILES: CC12CC(C1)NC(=O)O2
Rotational constants A, B, C (GHz): 2.8478, 1.67437, 1.26948
Dipole moment mu (Debye): 5.1042
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1017.3921
Zero-point vibrational energy (Hartree): 0.148756
Internal energy at 0 K (Hartree): -439.128285
Internal energy at 298.15 K (Hartree): -439.120563
Enthalpy at 298.15 K (Hartree): -439.119619
Free energy at 298.15 K (Hartree): -439.160209
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1777.2165570931
Atomization energy at 298.15 K (kcal/mol): -1788.3686470411
Atomization enthalpy at 298.15 K (kcal/mol): -1798.444559054
Atomization free energy at 298.15 K (kcal/mol): -1654.1156065271