Molecule SMILES: CCC1(C)CN1C(C)=O
Rotational constants A, B, C (GHz): 2.59469, 1.13818, 1.02864
Dipole moment mu (Debye): 3.1124
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1331.2911
Zero-point vibrational energy (Hartree): 0.191247
Internal energy at 0 K (Hartree): -404.368766
Internal energy at 298.15 K (Hartree): -404.358084
Enthalpy at 298.15 K (Hartree): -404.35714
Free energy at 298.15 K (Hartree): -404.404693
Heat capacity at 298.15 K (cal/mol K): 38.435
Atomization energy at 0 K (kcal/mol): -2064.111161857
Atomization energy at 298.15 K (kcal/mol): -2076.9606636501
Atomization enthalpy at 298.15 K (kcal/mol): -2089.408559683
Atomization free energy at 298.15 K (kcal/mol): -1917.0362299461