Molecule SMILES: OC12CC1CCC21CN1
Rotational constants A, B, C (GHz): 2.36472, 1.84257, 1.31133
Dipole moment mu (Debye): 1.341
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1034.0124
Zero-point vibrational energy (Hartree): 0.172599
Internal energy at 0 K (Hartree): -403.11993
Internal energy at 298.15 K (Hartree): -403.111972
Enthalpy at 298.15 K (Hartree): -403.111028
Free energy at 298.15 K (Hartree): -403.151887
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1908.3069522471
Atomization energy at 298.15 K (kcal/mol): -1921.0886830681
Atomization enthalpy at 298.15 K (kcal/mol): -1932.350587091
Atomization free energy at 298.15 K (kcal/mol): -1772.1117713781