Molecule SMILES: CC(C#C)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.14991, 1.26066, 0.99859
Dipole moment mu (Debye): 1.1082
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1184.4984
Zero-point vibrational energy (Hartree): 0.12376
Internal energy at 0 K (Hartree): -400.747765
Internal energy at 298.15 K (Hartree): -400.739339
Enthalpy at 298.15 K (Hartree): -400.738395
Free energy at 298.15 K (Hartree): -400.781766
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1675.4553050901
Atomization energy at 298.15 K (kcal/mol): -1684.389150723
Atomization enthalpy at 298.15 K (kcal/mol): -1693.279070726
Atomization free energy at 298.15 K (kcal/mol): -1567.2846761611