Molecule SMILES: CCC1(CCO1)C(C)=O
Rotational constants A, B, C (GHz): 1.83528, 1.63049, 1.23542
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1172.8698
Zero-point vibrational energy (Hartree): 0.17972
Internal energy at 0 K (Hartree): -424.236738
Internal energy at 298.15 K (Hartree): -424.226552
Enthalpy at 298.15 K (Hartree): -424.225608
Free energy at 298.15 K (Hartree): -424.272845
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1993.5333421001
Atomization energy at 298.15 K (kcal/mol): -2005.8055356131
Atomization enthalpy at 298.15 K (kcal/mol): -2017.6604356411
Atomization free energy at 298.15 K (kcal/mol): -1853.3089259421