Molecule SMILES: OC12CC1(CC#N)CC2
Rotational constants A, B, C (GHz): 3.29164, 1.07903, 0.95598
Dipole moment mu (Debye): 4.3148
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1254.3866
Zero-point vibrational energy (Hartree): 0.147104
Internal energy at 0 K (Hartree): -401.934392
Internal energy at 298.15 K (Hartree): -401.925655
Enthalpy at 298.15 K (Hartree): -401.924711
Free energy at 298.15 K (Hartree): -401.96821
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1792.2228073191
Atomization energy at 298.15 K (kcal/mol): -1802.738603141
Atomization enthalpy at 298.15 K (kcal/mol): -1812.814515154
Atomization free energy at 298.15 K (kcal/mol): -1670.5663824711