Molecule SMILES: CC#CC1OCC11CO1
Rotational constants A, B, C (GHz): 2.95724, 1.00693, 0.82587
Dipole moment mu (Debye): 2.2998
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1418.3313
Zero-point vibrational energy (Hartree): 0.133364
Internal energy at 0 K (Hartree): -421.751384
Internal energy at 298.15 K (Hartree): -421.742127
Enthalpy at 298.15 K (Hartree): -421.741183
Free energy at 298.15 K (Hartree): -421.787892
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1689.654578742
Atomization energy at 298.15 K (kcal/mol): -1698.95551714
Atomization enthalpy at 298.15 K (kcal/mol): -1708.438433148
Atomization free energy at 298.15 K (kcal/mol): -1576.423717237