Molecule SMILES: CC#CCC1(O)CC1C
Rotational constants A, B, C (GHz): 3.72211, 0.76375, 0.71914
Dipole moment mu (Debye): 1.5059
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1694.7436
Zero-point vibrational energy (Hartree): 0.179354
Internal energy at 0 K (Hartree): -387.057951
Internal energy at 298.15 K (Hartree): -387.047168
Enthalpy at 298.15 K (Hartree): -387.046224
Free energy at 298.15 K (Hartree): -387.094651
Heat capacity at 298.15 K (cal/mol K): 38.71
Atomization energy at 0 K (kcal/mol): -2018.0187432801
Atomization energy at 298.15 K (kcal/mol): -2029.9169414291
Atomization enthalpy at 298.15 K (kcal/mol): -2041.771841457
Atomization free energy at 298.15 K (kcal/mol): -1878.4224636311