Molecule SMILES: CC12CC(C)(C1)C(=O)N2
Rotational constants A, B, C (GHz): 2.76999, 1.57084, 1.20343
Dipole moment mu (Debye): 3.7137
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1098.0292
Zero-point vibrational energy (Hartree): 0.171049
Internal energy at 0 K (Hartree): -403.179095
Internal energy at 298.15 K (Hartree): -403.170578
Enthalpy at 298.15 K (Hartree): -403.169634
Free energy at 298.15 K (Hartree): -403.211485
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1945.4335222321
Atomization energy at 298.15 K (kcal/mol): -1957.8644755221
Atomization enthalpy at 298.15 K (kcal/mol): -1969.126379545
Atomization free energy at 298.15 K (kcal/mol): -1809.5100527601