Molecule SMILES: CCC1(CC1)N(C)C=O
Rotational constants A, B, C (GHz): 2.03972, 1.30454, 1.11038
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1268.4888
Zero-point vibrational energy (Hartree): 0.192782
Internal energy at 0 K (Hartree): -404.365128
Internal energy at 298.15 K (Hartree): -404.354893
Enthalpy at 298.15 K (Hartree): -404.353948
Free energy at 298.15 K (Hartree): -404.400456
Heat capacity at 298.15 K (cal/mol K): 37.377
Atomization energy at 0 K (kcal/mol): -2061.8282841151
Atomization energy at 298.15 K (kcal/mol): -2074.9582824311
Atomization enthalpy at 298.15 K (kcal/mol): -2087.405550955
Atomization free energy at 298.15 K (kcal/mol): -1914.3774743131