Molecule SMILES: OC12CC1CC1(CN1)C2
Rotational constants A, B, C (GHz): 3.45217, 1.27515, 1.16451
Dipole moment mu (Debye): 0.6623
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1126.6461
Zero-point vibrational energy (Hartree): 0.172264
Internal energy at 0 K (Hartree): -403.119196
Internal energy at 298.15 K (Hartree): -403.111244
Enthalpy at 298.15 K (Hartree): -403.1103
Free energy at 298.15 K (Hartree): -403.151172
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1907.8463606411
Atomization energy at 298.15 K (kcal/mol): -1920.6318565161
Atomization enthalpy at 298.15 K (kcal/mol): -1931.893760539
Atomization free energy at 298.15 K (kcal/mol): -1771.6631024431