Molecule SMILES: CC(C=O)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.53232, 1.04474, 0.99013
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1361.1941
Zero-point vibrational energy (Hartree): 0.191471
Internal energy at 0 K (Hartree): -404.331329
Internal energy at 298.15 K (Hartree): -404.321053
Enthalpy at 298.15 K (Hartree): -404.320109
Free energy at 298.15 K (Hartree): -404.366763
Heat capacity at 298.15 K (cal/mol K): 37.32
Atomization energy at 0 K (kcal/mol): -2040.619107424
Atomization energy at 298.15 K (kcal/mol): -2053.723377871
Atomization enthalpy at 298.15 K (kcal/mol): -2066.171273904
Atomization free energy at 298.15 K (kcal/mol): -1893.234813576