Molecule SMILES: CC1CC(C)C(=O)CN1
Rotational constants A, B, C (GHz): 2.58552, 1.28875, 0.93039
Dipole moment mu (Debye): 2.4941
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1317.9888
Zero-point vibrational energy (Hartree): 0.19476
Internal energy at 0 K (Hartree): -404.382644
Internal energy at 298.15 K (Hartree): -404.373265
Enthalpy at 298.15 K (Hartree): -404.372321
Free energy at 298.15 K (Hartree): -404.416603
Heat capacity at 298.15 K (cal/mol K): 35.746
Atomization energy at 0 K (kcal/mol): -2072.8197317591
Atomization energy at 298.15 K (kcal/mol): -2086.4868777791
Atomization enthalpy at 298.15 K (kcal/mol): -2098.934773812
Atomization free energy at 298.15 K (kcal/mol): -1924.5098621361