Molecule SMILES: CC(C=O)N1CCC1
Rotational constants A, B, C (GHz): 3.77923, 1.37505, 1.07365
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1115.0659
Zero-point vibrational energy (Hartree): 0.164148
Internal energy at 0 K (Hartree): -365.04552
Internal energy at 298.15 K (Hartree): -365.036861
Enthalpy at 298.15 K (Hartree): -365.035917
Free energy at 298.15 K (Hartree): -365.079293
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -1765.4620585051
Atomization energy at 298.15 K (kcal/mol): -1776.914725264
Atomization enthalpy at 298.15 K (kcal/mol): -1787.584260791
Atomization free energy at 298.15 K (kcal/mol): -1639.533552385