Molecule SMILES: CC(C)C1CC2CC2O1
Rotational constants A, B, C (GHz): 3.24962, 1.1124, 1.0822
Dipole moment mu (Debye): 1.3219
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1285.0356
Zero-point vibrational energy (Hartree): 0.205943
Internal energy at 0 K (Hartree): -388.288256
Internal energy at 298.15 K (Hartree): -388.279101
Enthalpy at 298.15 K (Hartree): -388.278157
Free energy at 298.15 K (Hartree): -388.322222
Heat capacity at 298.15 K (cal/mol K): 35.496
Atomization energy at 0 K (kcal/mol): -2162.1945836111
Atomization energy at 298.15 K (kcal/mol): -2176.8914719001
Atomization enthalpy at 298.15 K (kcal/mol): -2189.932363938
Atomization free energy at 298.15 K (kcal/mol): -2007.5117325841