Molecule SMILES: CC12CN1C(C#C)C2O
Rotational constants A, B, C (GHz): 3.05679, 1.37184, 1.13927
Dipole moment mu (Debye): 0.8658
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1115.5922
Zero-point vibrational energy (Hartree): 0.145522
Internal energy at 0 K (Hartree): -401.869019
Internal energy at 298.15 K (Hartree): -401.859945
Enthalpy at 298.15 K (Hartree): -401.859001
Free energy at 298.15 K (Hartree): -401.902398
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1751.200661462
Atomization energy at 298.15 K (kcal/mol): -1761.504986751
Atomization enthalpy at 298.15 K (kcal/mol): -1771.580898764
Atomization free energy at 298.15 K (kcal/mol): -1629.268760163