Molecule SMILES: CC#CC1=NC(C)CO1
Rotational constants A, B, C (GHz): 4.97806, 0.76775, 0.69575
Dipole moment mu (Debye): 0.9397
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1666.599
Zero-point vibrational energy (Hartree): 0.146598
Internal energy at 0 K (Hartree): -401.949029
Internal energy at 298.15 K (Hartree): -401.939393
Enthalpy at 298.15 K (Hartree): -401.938449
Free energy at 298.15 K (Hartree): -401.986401
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -1801.407656552
Atomization energy at 298.15 K (kcal/mol): -1811.3593217831
Atomization enthalpy at 298.15 K (kcal/mol): -1821.435233796
Atomization free energy at 298.15 K (kcal/mol): -1681.98139869