Molecule SMILES: COC(C#C)C1CN1C
Rotational constants A, B, C (GHz): 2.32211, 1.21748, 0.90393
Dipole moment mu (Debye): 1.8113
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1354.7192
Zero-point vibrational energy (Hartree): 0.167602
Internal energy at 0 K (Hartree): -403.05893
Internal energy at 298.15 K (Hartree): -403.04867
Enthalpy at 298.15 K (Hartree): -403.047726
Free energy at 298.15 K (Hartree): -403.094459
Heat capacity at 298.15 K (cal/mol K): 36.865
Atomization energy at 0 K (kcal/mol): -1870.028903247
Atomization energy at 298.15 K (kcal/mol): -1881.3661083501
Atomization enthalpy at 298.15 K (kcal/mol): -1892.628012373
Atomization free energy at 298.15 K (kcal/mol): -1736.075184526