Molecule SMILES: C1C2C1C1OC2C2CC12
Rotational constants A, B, C (GHz): 3.30214, 1.82355, 1.75173
Dipole moment mu (Debye): 1.5238
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 877.1514
Zero-point vibrational energy (Hartree): 0.163474
Internal energy at 0 K (Hartree): -385.857877
Internal energy at 298.15 K (Hartree): -385.851891
Enthalpy at 298.15 K (Hartree): -385.850946
Free energy at 298.15 K (Hartree): -385.887724
Heat capacity at 298.15 K (cal/mol K): 26.946
Atomization energy at 0 K (kcal/mol): -1892.813127528
Atomization energy at 298.15 K (kcal/mol): -1905.9443808621
Atomization enthalpy at 298.15 K (kcal/mol): -1916.612661371
Atomization free energy at 298.15 K (kcal/mol): -1762.287490474