Molecule SMILES: CC1(COCC#C)CN1
Rotational constants A, B, C (GHz): 4.32345, 0.70593, 0.67514
Dipole moment mu (Debye): 1.7078
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1714.5921
Zero-point vibrational energy (Hartree): 0.168036
Internal energy at 0 K (Hartree): -403.072489
Internal energy at 298.15 K (Hartree): -403.062341
Enthalpy at 298.15 K (Hartree): -403.061397
Free energy at 298.15 K (Hartree): -403.108455
Heat capacity at 298.15 K (cal/mol K): 36.537
Atomization energy at 0 K (kcal/mol): -1878.5372977781
Atomization energy at 298.15 K (kcal/mol): -1889.944783889
Atomization enthalpy at 298.15 K (kcal/mol): -1901.206687912
Atomization free energy at 298.15 K (kcal/mol): -1744.85780049