Molecule SMILES: CC1(CC(=O)N1)C1CC1
Rotational constants A, B, C (GHz): 2.69606, 1.27812, 1.06763
Dipole moment mu (Debye): 3.8633
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1207.0163
Zero-point vibrational energy (Hartree): 0.17028
Internal energy at 0 K (Hartree): -403.165483
Internal energy at 298.15 K (Hartree): -403.156564
Enthalpy at 298.15 K (Hartree): -403.15562
Free energy at 298.15 K (Hartree): -403.199185
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1936.891869724
Atomization energy at 298.15 K (kcal/mol): -1949.070564396
Atomization enthalpy at 298.15 K (kcal/mol): -1960.332468419
Atomization free energy at 298.15 K (kcal/mol): -1801.7916920601