Molecule SMILES: CC1(N=COC1=O)C#C
Rotational constants A, B, C (GHz): 2.35382, 1.62788, 1.42351
Dipole moment mu (Debye): 1.5834
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 972.7868
Zero-point vibrational energy (Hartree): 0.099257
Internal energy at 0 K (Hartree): -436.692845
Internal energy at 298.15 K (Hartree): -436.684701
Enthalpy at 298.15 K (Hartree): -436.683757
Free energy at 298.15 K (Hartree): -436.725552
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1504.659277961
Atomization energy at 298.15 K (kcal/mol): -1511.992348135
Atomization enthalpy at 298.15 K (kcal/mol): -1519.696276128
Atomization free energy at 298.15 K (kcal/mol): -1408.791590486