Molecule SMILES: O=CC1CCC11CN1
Rotational constants A, B, C (GHz): 2.91471, 1.90967, 1.32976
Dipole moment mu (Debye): 2.0239
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 937.5471
Zero-point vibrational energy (Hartree): 0.141841
Internal energy at 0 K (Hartree): -363.830578
Internal energy at 298.15 K (Hartree): -363.82285
Enthalpy at 298.15 K (Hartree): -363.821906
Free energy at 298.15 K (Hartree): -363.863514
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1630.9266389411
Atomization energy at 298.15 K (kcal/mol): -1641.186411091
Atomization enthalpy at 298.15 K (kcal/mol): -1650.669954608
Atomization free energy at 298.15 K (kcal/mol): -1517.8438695601