Molecule SMILES: CC1C2NC2(C#C)C1O
Rotational constants A, B, C (GHz): 3.30637, 1.23562, 1.07175
Dipole moment mu (Debye): 2.3674
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1169.7763
Zero-point vibrational energy (Hartree): 0.146452
Internal energy at 0 K (Hartree): -401.873464
Internal energy at 298.15 K (Hartree): -401.864636
Enthalpy at 298.15 K (Hartree): -401.863692
Free energy at 298.15 K (Hartree): -401.906623
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -1753.9899389671
Atomization energy at 298.15 K (kcal/mol): -1764.4486314701
Atomization enthalpy at 298.15 K (kcal/mol): -1774.524543483
Atomization free energy at 298.15 K (kcal/mol): -1631.9199856881