Molecule SMILES: CC1(CC#C)CC1O
Rotational constants A, B, C (GHz): 4.79992, 1.17167, 1.10444
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1114.0697
Zero-point vibrational energy (Hartree): 0.15088
Internal energy at 0 K (Hartree): -347.754549
Internal energy at 298.15 K (Hartree): -347.745491
Enthalpy at 298.15 K (Hartree): -347.744547
Free energy at 298.15 K (Hartree): -347.787827
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1731.821928524
Atomization energy at 298.15 K (kcal/mol): -1742.1362939571
Atomization enthalpy at 298.15 K (kcal/mol): -1752.212833479
Atomization free energy at 298.15 K (kcal/mol): -1612.5763932541