Molecule SMILES: C#CC1(CCO1)C1CO1
Rotational constants A, B, C (GHz): 2.14543, 1.68719, 1.14719
Dipole moment mu (Debye): 2.2652
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1096.2406
Zero-point vibrational energy (Hartree): 0.133894
Internal energy at 0 K (Hartree): -421.740693
Internal energy at 298.15 K (Hartree): -421.732067
Enthalpy at 298.15 K (Hartree): -421.731123
Free energy at 298.15 K (Hartree): -421.774504
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1682.9458800231
Atomization energy at 298.15 K (kcal/mol): -1692.6427766
Atomization enthalpy at 298.15 K (kcal/mol): -1702.1256926081
Atomization free energy at 298.15 K (kcal/mol): -1568.022626745