Molecule SMILES: CC(=O)NCC1(CC1)C
Rotational constants A, B, C (GHz): 3.52177, 0.8258, 0.80184
Dipole moment mu (Debye): 3.3932
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1568.5326
Zero-point vibrational energy (Hartree): 0.192479
Internal energy at 0 K (Hartree): -404.380561
Internal energy at 298.15 K (Hartree): -404.369922
Enthalpy at 298.15 K (Hartree): -404.368978
Free energy at 298.15 K (Hartree): -404.418181
Heat capacity at 298.15 K (cal/mol K): 38.079
Atomization energy at 0 K (kcal/mol): -2071.512630512
Atomization energy at 298.15 K (kcal/mol): -2084.389115192
Atomization enthalpy at 298.15 K (kcal/mol): -2096.837011225
Atomization free energy at 298.15 K (kcal/mol): -1925.500071338