Molecule SMILES: O=COCCCC1CO1
Rotational constants A, B, C (GHz): 5.50675, 0.51431, 0.49011
Dipole moment mu (Debye): 5.0603
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 2152.8075
Zero-point vibrational energy (Hartree): 0.157256
Internal energy at 0 K (Hartree): -460.159896
Internal energy at 298.15 K (Hartree): -460.150124
Enthalpy at 298.15 K (Hartree): -460.149179
Free energy at 298.15 K (Hartree): -460.196872
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1808.9810626731
Atomization energy at 298.15 K (kcal/mol): -1819.735311915
Atomization enthalpy at 298.15 K (kcal/mol): -1830.403592424
Atomization free energy at 298.15 K (kcal/mol): -1682.4168899361