Molecule SMILES: CCC1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.70252, 1.88952, 1.40445
Dipole moment mu (Debye): 2.6098
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 957.3742
Zero-point vibrational energy (Hartree): 0.15168
Internal energy at 0 K (Hartree): -384.935327
Internal energy at 298.15 K (Hartree): -384.926616
Enthalpy at 298.15 K (Hartree): -384.925672
Free energy at 298.15 K (Hartree): -384.969066
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1708.585897763
Atomization energy at 298.15 K (kcal/mol): -1719.1173813101
Atomization enthalpy at 298.15 K (kcal/mol): -1729.193920832
Atomization free energy at 298.15 K (kcal/mol): -1589.3736204701