Molecule SMILES: OC12CC3C1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.32812, 1.56036, 1.24454
Dipole moment mu (Debye): 1.7138
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1022.4784
Zero-point vibrational energy (Hartree): 0.148127
Internal energy at 0 K (Hartree): -401.837893
Internal energy at 298.15 K (Hartree): -401.830595
Enthalpy at 298.15 K (Hartree): -401.829651
Free energy at 298.15 K (Hartree): -401.869305
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1731.6688163281
Atomization energy at 298.15 K (kcal/mol): -1743.0875976011
Atomization enthalpy at 298.15 K (kcal/mol): -1753.163509614
Atomization free energy at 298.15 K (kcal/mol): -1608.502604826