Molecule SMILES: CC#CC1(O)CCC1O
Rotational constants A, B, C (GHz): 2.25266, 1.12098, 1.00382
Dipole moment mu (Debye): 2.4766
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1334.1356
Zero-point vibrational energy (Hartree): 0.156621
Internal energy at 0 K (Hartree): -422.990152
Internal energy at 298.15 K (Hartree): -422.979974
Enthalpy at 298.15 K (Hartree): -422.97903
Free energy at 298.15 K (Hartree): -423.026464
Heat capacity at 298.15 K (cal/mol K): 36.64
Atomization energy at 0 K (kcal/mol): -1839.1410277401
Atomization energy at 298.15 K (kcal/mol): -1849.6411358371
Atomization enthalpy at 298.15 K (kcal/mol): -1860.3100438551
Atomization free energy at 298.15 K (kcal/mol): -1712.416212699