Molecule SMILES: CC(=O)C1CCC11CN1
Rotational constants A, B, C (GHz): 2.51672, 1.43595, 1.02248
Dipole moment mu (Debye): 3.0651
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1208.6196
Zero-point vibrational energy (Hartree): 0.169976
Internal energy at 0 K (Hartree): -403.130911
Internal energy at 298.15 K (Hartree): -403.121781
Enthalpy at 298.15 K (Hartree): -403.120837
Free energy at 298.15 K (Hartree): -403.165626
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1915.1976285761
Atomization energy at 298.15 K (kcal/mol): -1927.243918849
Atomization enthalpy at 298.15 K (kcal/mol): -1938.505822872
Atomization free energy at 298.15 K (kcal/mol): -1780.733117529