Molecule SMILES: OC12C3CN(C13)C2C#C
Rotational constants A, B, C (GHz): 2.64665, 1.72249, 1.2999
Dipole moment mu (Debye): 2.2095
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 984.4069
Zero-point vibrational energy (Hartree): 0.123489
Internal energy at 0 K (Hartree): -400.623288
Internal energy at 298.15 K (Hartree): -400.615723
Enthalpy at 298.15 K (Hartree): -400.614779
Free energy at 298.15 K (Hartree): -400.654983
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1597.344867297
Atomization energy at 298.15 K (kcal/mol): -1606.818998179
Atomization enthalpy at 298.15 K (kcal/mol): -1615.708918182
Atomization free energy at 298.15 K (kcal/mol): -1487.7272026141