Molecule SMILES: CCC1(O)C2CCCC12
Rotational constants A, B, C (GHz): 2.44368, 1.34334, 1.15753
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1220.8392
Zero-point vibrational energy (Hartree): 0.206375
Internal energy at 0 K (Hartree): -388.293631
Internal energy at 298.15 K (Hartree): -388.284286
Enthalpy at 298.15 K (Hartree): -388.283342
Free energy at 298.15 K (Hartree): -388.327529
Heat capacity at 298.15 K (cal/mol K): 36.233
Atomization energy at 0 K (kcal/mol): -2165.5674444861
Atomization energy at 298.15 K (kcal/mol): -2180.145106065
Atomization enthalpy at 298.15 K (kcal/mol): -2193.185998103
Atomization free energy at 298.15 K (kcal/mol): -2010.841922847