Molecule SMILES: CC(C)C1CCCC1O
Rotational constants A, B, C (GHz): 2.41713, 1.22722, 0.9435
Dipole moment mu (Debye): 1.4666
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1383.0982
Zero-point vibrational energy (Hartree): 0.22909
Internal energy at 0 K (Hartree): -389.514058
Internal energy at 298.15 K (Hartree): -389.503739
Enthalpy at 298.15 K (Hartree): -389.502795
Free energy at 298.15 K (Hartree): -389.549582
Heat capacity at 298.15 K (cal/mol K): 39.049
Atomization energy at 0 K (kcal/mol): -2303.544750915
Atomization energy at 298.15 K (kcal/mol): -2319.2883242161
Atomization enthalpy at 298.15 K (kcal/mol): -2333.515208264
Atomization free energy at 298.15 K (kcal/mol): -2136.4685971381