Molecule SMILES: CC1C2NC1(C#C)C2O
Rotational constants A, B, C (GHz): 1.97546, 1.66728, 1.21856
Dipole moment mu (Debye): 1.7757
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1109.9125
Zero-point vibrational energy (Hartree): 0.146349
Internal energy at 0 K (Hartree): -401.843753
Internal energy at 298.15 K (Hartree): -401.835044
Enthalpy at 298.15 K (Hartree): -401.8341
Free energy at 298.15 K (Hartree): -401.876666
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1735.346019068
Atomization energy at 298.15 K (kcal/mol): -1745.879385142
Atomization enthalpy at 298.15 K (kcal/mol): -1755.955297155
Atomization free energy at 298.15 K (kcal/mol): -1613.121698575