Molecule SMILES: CC1CCCN1C=O
Rotational constants A, B, C (GHz): 3.20827, 1.70862, 1.27034
Dipole moment mu (Debye): 4.215
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1000.4325
Zero-point vibrational energy (Hartree): 0.167009
Internal energy at 0 K (Hartree): -365.109928
Internal energy at 298.15 K (Hartree): -365.101874
Enthalpy at 298.15 K (Hartree): -365.100929
Free energy at 298.15 K (Hartree): -365.14267
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1805.8786581771
Atomization energy at 298.15 K (kcal/mol): -1817.7109678811
Atomization enthalpy at 298.15 K (kcal/mol): -1828.379875899
Atomization free energy at 298.15 K (kcal/mol): -1679.3031902781