Molecule SMILES: CCC1(CC(C)=O)CN1
Rotational constants A, B, C (GHz): 2.43022, 1.15429, 0.94487
Dipole moment mu (Debye): 2.4134
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1365.6547
Zero-point vibrational energy (Hartree): 0.192351
Internal energy at 0 K (Hartree): -404.349868
Internal energy at 298.15 K (Hartree): -404.339585
Enthalpy at 298.15 K (Hartree): -404.338641
Free energy at 298.15 K (Hartree): -404.385883
Heat capacity at 298.15 K (cal/mol K): 37.617
Atomization energy at 0 K (kcal/mol): -2052.2524967751
Atomization energy at 298.15 K (kcal/mol): -2065.3523746591
Atomization enthalpy at 298.15 K (kcal/mol): -2077.800270692
Atomization free energy at 298.15 K (kcal/mol): -1905.232785656