Molecule SMILES: CCC1(C)CCN1C=O
Rotational constants A, B, C (GHz): 2.08604, 1.34065, 1.06913
Dipole moment mu (Debye): 4.3362
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1272.672
Zero-point vibrational energy (Hartree): 0.193107
Internal energy at 0 K (Hartree): -404.372625
Internal energy at 298.15 K (Hartree): -404.362621
Enthalpy at 298.15 K (Hartree): -404.361677
Free energy at 298.15 K (Hartree): -404.407744
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -2066.5327190881
Atomization energy at 298.15 K (kcal/mol): -2079.8076719831
Atomization enthalpy at 298.15 K (kcal/mol): -2092.255568016
Atomization free energy at 298.15 K (kcal/mol): -1918.9507599051