Molecule SMILES: COCCCC(O)C#C
Rotational constants A, B, C (GHz): 5.15043, 0.52648, 0.49242
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 2210.6731
Zero-point vibrational energy (Hartree): 0.178714
Internal energy at 0 K (Hartree): -424.175411
Internal energy at 298.15 K (Hartree): -424.164183
Enthalpy at 298.15 K (Hartree): -424.163239
Free energy at 298.15 K (Hartree): -424.212939
Heat capacity at 298.15 K (cal/mol K): 39.027
Atomization energy at 0 K (kcal/mol): -1955.0500976571
Atomization energy at 298.15 K (kcal/mol): -1966.6684267921
Atomization enthalpy at 298.15 K (kcal/mol): -1978.52332682
Atomization free energy at 298.15 K (kcal/mol): -1815.7173717881