Molecule SMILES: CC1(CN1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.60156, 1.69489, 1.27545
Dipole moment mu (Debye): 4.0287
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 943.4911
Zero-point vibrational energy (Hartree): 0.116521
Internal energy at 0 K (Hartree): -362.610968
Internal energy at 298.15 K (Hartree): -362.602677
Enthalpy at 298.15 K (Hartree): -362.601733
Free energy at 298.15 K (Hartree): -362.644162
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1493.462007365
Atomization energy at 298.15 K (kcal/mol): -1501.5913864601
Atomization enthalpy at 298.15 K (kcal/mol): -1509.888937967
Atomization free energy at 298.15 K (kcal/mol): -1393.912097078