Molecule SMILES: CC(C)C(O)CC#C
Rotational constants A, B, C (GHz): 3.97115, 1.12393, 0.93084
Dipole moment mu (Debye): 1.7579
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1277.7552
Zero-point vibrational energy (Hartree): 0.173522
Internal energy at 0 K (Hartree): -348.975792
Internal energy at 298.15 K (Hartree): -348.965712
Enthalpy at 298.15 K (Hartree): -348.964767
Free energy at 298.15 K (Hartree): -349.010516
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -1870.311282297
Atomization energy at 298.15 K (kcal/mol): -1881.76143902
Atomization enthalpy at 298.15 K (kcal/mol): -1893.023343043
Atomization free energy at 298.15 K (kcal/mol): -1738.602163269