Molecule SMILES: CC1CN(C)C(C)C1=O
Rotational constants A, B, C (GHz): 2.06801, 1.54066, 1.08108
Dipole moment mu (Debye): 2.3276
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1237.5499
Zero-point vibrational energy (Hartree): 0.19298
Internal energy at 0 K (Hartree): -404.372759
Internal energy at 298.15 K (Hartree): -404.362796
Enthalpy at 298.15 K (Hartree): -404.361852
Free energy at 298.15 K (Hartree): -404.408047
Heat capacity at 298.15 K (cal/mol K): 36.657
Atomization energy at 0 K (kcal/mol): -2066.616805294
Atomization energy at 298.15 K (kcal/mol): -2079.9174860581
Atomization enthalpy at 298.15 K (kcal/mol): -2092.365382091
Atomization free energy at 298.15 K (kcal/mol): -1919.140895132