Molecule SMILES: OCCCC(O)CC#C
Rotational constants A, B, C (GHz): 6.12201, 0.52657, 0.50439
Dipole moment mu (Debye): 2.9823
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 2143.1441
Zero-point vibrational energy (Hartree): 0.178747
Internal energy at 0 K (Hartree): -424.184793
Internal energy at 298.15 K (Hartree): -424.173527
Enthalpy at 298.15 K (Hartree): -424.172583
Free energy at 298.15 K (Hartree): -424.222159
Heat capacity at 298.15 K (cal/mol K): 39.701
Atomization energy at 0 K (kcal/mol): -1960.9373870951
Atomization energy at 298.15 K (kcal/mol): -1972.5318708881
Atomization enthalpy at 298.15 K (kcal/mol): -1984.386770916
Atomization free energy at 298.15 K (kcal/mol): -1821.503004768