Molecule SMILES: CN1C2CC2(O)C1C#N
Rotational constants A, B, C (GHz): 2.26087, 1.67284, 1.19508
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1063.5398
Zero-point vibrational energy (Hartree): 0.134881
Internal energy at 0 K (Hartree): -417.961076
Internal energy at 298.15 K (Hartree): -417.952479
Enthalpy at 298.15 K (Hartree): -417.951535
Free energy at 298.15 K (Hartree): -417.994045
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1660.363086131
Atomization energy at 298.15 K (kcal/mol): -1670.07755296
Atomization enthalpy at 298.15 K (kcal/mol): -1679.560468968
Atomization free energy at 298.15 K (kcal/mol): -1544.551280109