Molecule SMILES: CCC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.32417, 1.44438, 1.39039
Dipole moment mu (Debye): 1.7326
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1003.7346
Zero-point vibrational energy (Hartree): 0.178861
Internal energy at 0 K (Hartree): -348.983137
Internal energy at 298.15 K (Hartree): -348.975803
Enthalpy at 298.15 K (Hartree): -348.974859
Free energy at 298.15 K (Hartree): -349.014715
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1874.9203359021
Atomization energy at 298.15 K (kcal/mol): -1888.0936323391
Atomization enthalpy at 298.15 K (kcal/mol): -1899.356163871
Atomization free energy at 298.15 K (kcal/mol): -1741.2370735601