Molecule SMILES: CC1NC1C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.52823, 1.29695, 1.13647
Dipole moment mu (Debye): 2.5045
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1171.8426
Zero-point vibrational energy (Hartree): 0.145459
Internal energy at 0 K (Hartree): -401.861507
Internal energy at 298.15 K (Hartree): -401.852432
Enthalpy at 298.15 K (Hartree): -401.851488
Free energy at 298.15 K (Hartree): -401.895415
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -1746.4868138541
Atomization energy at 298.15 K (kcal/mol): -1756.7905116341
Atomization enthalpy at 298.15 K (kcal/mol): -1766.866423647
Atomization free energy at 298.15 K (kcal/mol): -1624.8868648161