Molecule SMILES: CC1C2COCCC12C
Rotational constants A, B, C (GHz): 2.05028, 1.57178, 1.32759
Dipole moment mu (Debye): 1.3266
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1151.5262
Zero-point vibrational energy (Hartree): 0.207019
Internal energy at 0 K (Hartree): -388.28687
Internal energy at 298.15 K (Hartree): -388.277824
Enthalpy at 298.15 K (Hartree): -388.27688
Free energy at 298.15 K (Hartree): -388.32006
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -2161.3248561371
Atomization energy at 298.15 K (kcal/mol): -2176.0901429071
Atomization enthalpy at 298.15 K (kcal/mol): -2189.131034945
Atomization free energy at 298.15 K (kcal/mol): -2006.1550581261