Molecule SMILES: CC1CN1C(CO)C#C
Rotational constants A, B, C (GHz): 2.19524, 1.30263, 1.03092
Dipole moment mu (Debye): 2.4375
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1262.4912
Zero-point vibrational energy (Hartree): 0.168562
Internal energy at 0 K (Hartree): -403.072737
Internal energy at 298.15 K (Hartree): -403.062807
Enthalpy at 298.15 K (Hartree): -403.061863
Free energy at 298.15 K (Hartree): -403.107917
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1878.6929200101
Atomization energy at 298.15 K (kcal/mol): -1890.2372030831
Atomization enthalpy at 298.15 K (kcal/mol): -1901.499107106
Atomization free energy at 298.15 K (kcal/mol): -1744.520200648