Molecule SMILES: CC(=O)C1CC2(C)CN12
Rotational constants A, B, C (GHz): 3.74715, 1.10289, 1.03168
Dipole moment mu (Debye): 1.5078
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1255.6509
Zero-point vibrational energy (Hartree): 0.169087
Internal energy at 0 K (Hartree): -403.130347
Internal energy at 298.15 K (Hartree): -403.121017
Enthalpy at 298.15 K (Hartree): -403.120072
Free energy at 298.15 K (Hartree): -403.164793
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1914.8437135
Atomization energy at 298.15 K (kcal/mol): -1926.764501973
Atomization enthalpy at 298.15 K (kcal/mol): -1938.025778487
Atomization free energy at 298.15 K (kcal/mol): -1780.210402532