Molecule SMILES: CCCC1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.05938, 1.10884, 0.8241
Dipole moment mu (Debye): 2.5237
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1475.5066
Zero-point vibrational energy (Hartree): 0.17937
Internal energy at 0 K (Hartree): -424.227336
Internal energy at 298.15 K (Hartree): -424.216856
Enthalpy at 298.15 K (Hartree): -424.215912
Free energy at 298.15 K (Hartree): -424.263234
Heat capacity at 298.15 K (cal/mol K): 37.529
Atomization energy at 0 K (kcal/mol): -1987.6335024821
Atomization energy at 298.15 K (kcal/mol): -1999.7212083491
Atomization enthalpy at 298.15 K (kcal/mol): -2011.576108377
Atomization free energy at 298.15 K (kcal/mol): -1847.2779369431