Molecule SMILES: CC1C2C3CCC1OC23
Rotational constants A, B, C (GHz): 2.32148, 1.87622, 1.74918
Dipole moment mu (Debye): 1.4011
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 958.5153
Zero-point vibrational energy (Hartree): 0.186371
Internal energy at 0 K (Hartree): -387.099872
Internal energy at 298.15 K (Hartree): -387.092625
Enthalpy at 298.15 K (Hartree): -387.091681
Free energy at 298.15 K (Hartree): -387.131108
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -2044.3245480691
Atomization energy at 298.15 K (kcal/mol): -2058.4416180421
Atomization enthalpy at 298.15 K (kcal/mol): -2070.29651807
Atomization free energy at 298.15 K (kcal/mol): -1901.2995592441