Molecule SMILES: CCC(O)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.45235, 1.06247, 1.02356
Dipole moment mu (Debye): 1.4203
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1404.1112
Zero-point vibrational energy (Hartree): 0.227517
Internal energy at 0 K (Hartree): -389.488605
Internal energy at 298.15 K (Hartree): -389.47799
Enthalpy at 298.15 K (Hartree): -389.477046
Free energy at 298.15 K (Hartree): -389.523792
Heat capacity at 298.15 K (cal/mol K): 40.366
Atomization energy at 0 K (kcal/mol): -2287.5727643381
Atomization energy at 298.15 K (kcal/mol): -2303.130594975
Atomization enthalpy at 298.15 K (kcal/mol): -2317.357479023
Atomization free energy at 298.15 K (kcal/mol): -2120.285140028