Molecule SMILES: CC#Cc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.63098, 0.78651, 0.70622
Dipole moment mu (Debye): 5.7639
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1502.0148
Zero-point vibrational energy (Hartree): 0.075869
Internal energy at 0 K (Hartree): -472.615617
Internal energy at 298.15 K (Hartree): -472.607517
Enthalpy at 298.15 K (Hartree): -472.606572
Free energy at 298.15 K (Hartree): -472.651067
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1319.8647800601
Atomization energy at 298.15 K (kcal/mol): -1325.447727633
Atomization enthalpy at 298.15 K (kcal/mol): -1331.9650361071
Atomization free energy at 298.15 K (kcal/mol): -1238.833287872