Molecule SMILES: CC12CC(=O)NCC1O2
Rotational constants A, B, C (GHz): 2.79165, 1.49986, 1.12188
Dipole moment mu (Debye): 4.2138
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1103.4859
Zero-point vibrational energy (Hartree): 0.148373
Internal energy at 0 K (Hartree): -439.122014
Internal energy at 298.15 K (Hartree): -439.113783
Enthalpy at 298.15 K (Hartree): -439.112839
Free energy at 298.15 K (Hartree): -439.154835
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1773.281448154
Atomization energy at 298.15 K (kcal/mol): -1784.1141360211
Atomization enthalpy at 298.15 K (kcal/mol): -1794.1900480341
Atomization free energy at 298.15 K (kcal/mol): -1650.743373161