Molecule SMILES: CN1CC1(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.92937, 1.19031, 0.99648
Dipole moment mu (Debye): 4.6418
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0883
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1219.2076
Zero-point vibrational energy (Hartree): 0.133062
Internal energy at 0 K (Hartree): -417.993863
Internal energy at 298.15 K (Hartree): -417.984285
Enthalpy at 298.15 K (Hartree): -417.983341
Free energy at 298.15 K (Hartree): -418.028795
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1680.937223714
Atomization energy at 298.15 K (kcal/mol): -1690.0361042141
Atomization enthalpy at 298.15 K (kcal/mol): -1699.519020222
Atomization free energy at 298.15 K (kcal/mol): -1566.357217859