Molecule SMILES: CC(C)CC12CCC1O2
Rotational constants A, B, C (GHz): 3.61959, 0.93519, 0.88085
Dipole moment mu (Debye): 1.7524
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1465.7399
Zero-point vibrational energy (Hartree): 0.204272
Internal energy at 0 K (Hartree): -388.267313
Internal energy at 298.15 K (Hartree): -388.257621
Enthalpy at 298.15 K (Hartree): -388.256677
Free energy at 298.15 K (Hartree): -388.302188
Heat capacity at 298.15 K (cal/mol K): 36.717
Atomization energy at 0 K (kcal/mol): -2149.0526626241
Atomization energy at 298.15 K (kcal/mol): -2163.4125785801
Atomization enthalpy at 298.15 K (kcal/mol): -2176.453470618
Atomization free energy at 298.15 K (kcal/mol): -1994.9402172781