Molecule SMILES: CCCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.84342, 1.45961, 1.09283
Dipole moment mu (Debye): 2.0923
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1129.77
Zero-point vibrational energy (Hartree): 0.151271
Internal energy at 0 K (Hartree): -384.93536
Internal energy at 298.15 K (Hartree): -384.926488
Enthalpy at 298.15 K (Hartree): -384.925544
Free energy at 298.15 K (Hartree): -384.969281
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1708.6066055601
Atomization energy at 298.15 K (kcal/mol): -1719.0370601581
Atomization enthalpy at 298.15 K (kcal/mol): -1729.11359968
Atomization free energy at 298.15 K (kcal/mol): -1589.5085349051