Molecule SMILES: CC12CC(C1)NC(=O)C2
Rotational constants A, B, C (GHz): 2.89325, 1.50807, 1.18724
Dipole moment mu (Debye): 3.8545
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1093.4239
Zero-point vibrational energy (Hartree): 0.172648
Internal energy at 0 K (Hartree): -403.190664
Internal energy at 298.15 K (Hartree): -403.182661
Enthalpy at 298.15 K (Hartree): -403.181717
Free energy at 298.15 K (Hartree): -403.222894
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1952.6931738531
Atomization energy at 298.15 K (kcal/mol): -1965.4466667691
Atomization enthalpy at 298.15 K (kcal/mol): -1976.708570792
Atomization free energy at 298.15 K (kcal/mol): -1816.6693029411