Molecule SMILES: CC1CC1NC(=O)C#C
Rotational constants A, B, C (GHz): 3.43039, 0.93711, 0.88216
Dipole moment mu (Debye): 3.4444
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1385.2463
Zero-point vibrational energy (Hartree): 0.145633
Internal energy at 0 K (Hartree): -401.928369
Internal energy at 298.15 K (Hartree): -401.918712
Enthalpy at 298.15 K (Hartree): -401.917767
Free energy at 298.15 K (Hartree): -401.963548
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1788.443320612
Atomization energy at 298.15 K (kcal/mol): -1798.3818081541
Atomization enthalpy at 298.15 K (kcal/mol): -1808.4570926581
Atomization free energy at 298.15 K (kcal/mol): -1667.640935513