Molecule SMILES: C1OC11C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.1878, 1.65472, 1.62799
Dipole moment mu (Debye): 1.8406
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 929.2323
Zero-point vibrational energy (Hartree): 0.162605
Internal energy at 0 K (Hartree): -385.879977
Internal energy at 298.15 K (Hartree): -385.873514
Enthalpy at 298.15 K (Hartree): -385.87257
Free energy at 298.15 K (Hartree): -385.910474
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1906.681076428
Atomization energy at 298.15 K (kcal/mol): -1919.5130079691
Atomization enthalpy at 298.15 K (kcal/mol): -1930.181915987
Atomization free energy at 298.15 K (kcal/mol): -1776.5633202241