Molecule SMILES: CC1CCC(C)N1C=O
Rotational constants A, B, C (GHz): 1.98794, 1.59058, 1.07865
Dipole moment mu (Debye): 4.0397
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1224.8522
Zero-point vibrational energy (Hartree): 0.194897
Internal energy at 0 K (Hartree): -404.402018
Internal energy at 298.15 K (Hartree): -404.392618
Enthalpy at 298.15 K (Hartree): -404.391674
Free energy at 298.15 K (Hartree): -404.436241
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -2084.9770911251
Atomization energy at 298.15 K (kcal/mol): -2098.6310594561
Atomization enthalpy at 298.15 K (kcal/mol): -2111.078955489
Atomization free energy at 298.15 K (kcal/mol): -1936.8328838781