Molecule SMILES: CC1(C)C2CCCC12O
Rotational constants A, B, C (GHz): 2.24047, 1.58045, 1.27356
Dipole moment mu (Debye): 1.4402
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1148.0511
Zero-point vibrational energy (Hartree): 0.205557
Internal energy at 0 K (Hartree): -388.296206
Internal energy at 298.15 K (Hartree): -388.286637
Enthalpy at 298.15 K (Hartree): -388.285693
Free energy at 298.15 K (Hartree): -388.329669
Heat capacity at 298.15 K (cal/mol K): 37.372
Atomization energy at 0 K (kcal/mol): -2167.183280161
Atomization energy at 298.15 K (kcal/mol): -2181.6203797241
Atomization enthalpy at 298.15 K (kcal/mol): -2194.661271762
Atomization free energy at 298.15 K (kcal/mol): -2012.1847921071