Molecule SMILES: CC12CC1(O)C(=O)NC2
Rotational constants A, B, C (GHz): 2.51659, 1.71296, 1.24293
Dipole moment mu (Debye): 3.4655
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1038.7941
Zero-point vibrational energy (Hartree): 0.147788
Internal energy at 0 K (Hartree): -439.121895
Internal energy at 298.15 K (Hartree): -439.113341
Enthalpy at 298.15 K (Hartree): -439.112397
Free energy at 298.15 K (Hartree): -439.154572
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1773.2067745831
Atomization energy at 298.15 K (kcal/mol): -1783.836777043
Atomization enthalpy at 298.15 K (kcal/mol): -1793.912689056
Atomization free energy at 298.15 K (kcal/mol): -1650.578338294