Molecule SMILES: CC1=NC(CCO1)C#C
Rotational constants A, B, C (GHz): 2.75147, 1.32399, 1.09258
Dipole moment mu (Debye): 1.8545
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1171.9279
Zero-point vibrational energy (Hartree): 0.14738
Internal energy at 0 K (Hartree): -401.937262
Internal energy at 298.15 K (Hartree): -401.928537
Enthalpy at 298.15 K (Hartree): -401.927593
Free energy at 298.15 K (Hartree): -401.970725
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1794.023758149
Atomization energy at 298.15 K (kcal/mol): -1804.5470840791
Atomization enthalpy at 298.15 K (kcal/mol): -1814.622996092
Atomization free energy at 298.15 K (kcal/mol): -1672.1445676061