Molecule SMILES: C1CC1(CC=O)CC#N
Rotational constants A, B, C (GHz): 1.92172, 1.44289, 1.0217
Dipole moment mu (Debye): 3.6476
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1216.347
Zero-point vibrational energy (Hartree): 0.145795
Internal energy at 0 K (Hartree): -401.963704
Internal energy at 298.15 K (Hartree): -401.954485
Enthalpy at 298.15 K (Hartree): -401.953541
Free energy at 298.15 K (Hartree): -401.998446
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1810.6163511271
Atomization energy at 298.15 K (kcal/mol): -1820.829687611
Atomization enthalpy at 298.15 K (kcal/mol): -1830.905599624
Atomization free energy at 298.15 K (kcal/mol): -1689.539744595