Molecule SMILES: CC12CC1NC(=O)OC2
Rotational constants A, B, C (GHz): 3.63138, 1.31713, 1.13166
Dipole moment mu (Debye): 5.0256
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1104.4503
Zero-point vibrational energy (Hartree): 0.149024
Internal energy at 0 K (Hartree): -439.124145
Internal energy at 298.15 K (Hartree): -439.116134
Enthalpy at 298.15 K (Hartree): -439.11519
Free energy at 298.15 K (Hartree): -439.156481
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1774.618669833
Atomization energy at 298.15 K (kcal/mol): -1785.58940968
Atomization enthalpy at 298.15 K (kcal/mol): -1795.665321693
Atomization free energy at 298.15 K (kcal/mol): -1651.776252975