Molecule SMILES: CC1(CN1)C(CO)C#C
Rotational constants A, B, C (GHz): 1.8863, 1.5132, 1.03478
Dipole moment mu (Debye): 3.371
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1233.6827
Zero-point vibrational energy (Hartree): 0.169353
Internal energy at 0 K (Hartree): -403.086607
Internal energy at 298.15 K (Hartree): -403.076888
Enthalpy at 298.15 K (Hartree): -403.075944
Free energy at 298.15 K (Hartree): -403.121019
Heat capacity at 298.15 K (cal/mol K): 36.763
Atomization energy at 0 K (kcal/mol): -1887.3964698401
Atomization energy at 298.15 K (kcal/mol): -1899.0731573121
Atomization enthalpy at 298.15 K (kcal/mol): -1910.335061335
Atomization free energy at 298.15 K (kcal/mol): -1752.741823566