Molecule SMILES: O=CC1CCCC11CN1
Rotational constants A, B, C (GHz): 2.17055, 1.59843, 1.05536
Dipole moment mu (Debye): 2.0881
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1172.6918
Zero-point vibrational energy (Hartree): 0.17202
Internal energy at 0 K (Hartree): -403.146634
Internal energy at 298.15 K (Hartree): -403.138195
Enthalpy at 298.15 K (Hartree): -403.13725
Free energy at 298.15 K (Hartree): -403.180516
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1925.0639525831
Atomization energy at 298.15 K (kcal/mol): -1937.543851575
Atomization enthalpy at 298.15 K (kcal/mol): -1948.805128089
Atomization free energy at 298.15 K (kcal/mol): -1790.0767265391