Molecule SMILES: O=CC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 2.73454, 1.51406, 1.1449
Dipole moment mu (Debye): 3.1323
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1062.4642
Zero-point vibrational energy (Hartree): 0.123854
Internal energy at 0 K (Hartree): -400.738374
Internal energy at 298.15 K (Hartree): -400.73034
Enthalpy at 298.15 K (Hartree): -400.729396
Free energy at 298.15 K (Hartree): -400.771048
Heat capacity at 298.15 K (cal/mol K): 29.789
Atomization energy at 0 K (kcal/mol): -1669.562368071
Atomization energy at 298.15 K (kcal/mol): -1678.7421972321
Atomization enthalpy at 298.15 K (kcal/mol): -1687.632117235
Atomization free energy at 298.15 K (kcal/mol): -1560.559034699