Molecule SMILES: NC12CCC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.59861, 1.44508, 1.24862
Dipole moment mu (Debye): 3.3169
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1063.74
Zero-point vibrational energy (Hartree): 0.135256
Internal energy at 0 K (Hartree): -417.984254
Internal energy at 298.15 K (Hartree): -417.975253
Enthalpy at 298.15 K (Hartree): -417.974309
Free energy at 298.15 K (Hartree): -418.01768
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -1674.9074897331
Atomization energy at 298.15 K (kcal/mol): -1684.3684429261
Atomization enthalpy at 298.15 K (kcal/mol): -1693.851358934
Atomization free energy at 298.15 K (kcal/mol): -1559.382455324