Molecule SMILES: CC(C)CC1CC(=O)N1
Rotational constants A, B, C (GHz): 3.95553, 0.73241, 0.72611
Dipole moment mu (Debye): 3.9521
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1680.5372
Zero-point vibrational energy (Hartree): 0.193088
Internal energy at 0 K (Hartree): -404.385055
Internal energy at 298.15 K (Hartree): -404.375004
Enthalpy at 298.15 K (Hartree): -404.37406
Free energy at 298.15 K (Hartree): -404.42086
Heat capacity at 298.15 K (cal/mol K): 36.976
Atomization energy at 0 K (kcal/mol): -2074.3326559581
Atomization energy at 298.15 K (kcal/mol): -2087.5781159301
Atomization enthalpy at 298.15 K (kcal/mol): -2100.026011963
Atomization free energy at 298.15 K (kcal/mol): -1927.1811679491