Molecule SMILES: CC(C)C(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.33181, 1.20715, 1.01267
Dipole moment mu (Debye): 1.2619
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1361.973
Zero-point vibrational energy (Hartree): 0.225637
Internal energy at 0 K (Hartree): -389.48283
Internal energy at 298.15 K (Hartree): -389.471515
Enthalpy at 298.15 K (Hartree): -389.470571
Free energy at 298.15 K (Hartree): -389.51899
Heat capacity at 298.15 K (cal/mol K): 42.32
Atomization energy at 0 K (kcal/mol): -2283.948899863
Atomization energy at 298.15 K (kcal/mol): -2299.0674742001
Atomization enthalpy at 298.15 K (kcal/mol): -2313.294358248
Atomization free energy at 298.15 K (kcal/mol): -2117.27184181