Molecule SMILES: CC1(O)CCC2CC1C2
Rotational constants A, B, C (GHz): 2.50583, 1.52028, 1.44542
Dipole moment mu (Debye): 1.3014
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1079.8277
Zero-point vibrational energy (Hartree): 0.207714
Internal energy at 0 K (Hartree): -388.29519
Internal energy at 298.15 K (Hartree): -388.286834
Enthalpy at 298.15 K (Hartree): -388.285889
Free energy at 298.15 K (Hartree): -388.327288
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -2166.545731017
Atomization energy at 298.15 K (kcal/mol): -2181.743998997
Atomization enthalpy at 298.15 K (kcal/mol): -2194.784263526
Atomization free energy at 298.15 K (kcal/mol): -2010.690693178