Molecule SMILES: CC1CCC2OC2C1C
Rotational constants A, B, C (GHz): 2.36966, 1.61044, 1.13358
Dipole moment mu (Debye): 1.7253
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1174.8001
Zero-point vibrational energy (Hartree): 0.207302
Internal energy at 0 K (Hartree): -388.29964
Internal energy at 298.15 K (Hartree): -388.290907
Enthalpy at 298.15 K (Hartree): -388.289963
Free energy at 298.15 K (Hartree): -388.332462
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -2169.3381460671
Atomization energy at 298.15 K (kcal/mol): -2184.2998431541
Atomization enthalpy at 298.15 K (kcal/mol): -2197.340735192
Atomization free energy at 298.15 K (kcal/mol): -2013.9374247441