Molecule SMILES: C1C2C1C1OC2C11CC1
Rotational constants A, B, C (GHz): 2.99962, 1.79775, 1.45992
Dipole moment mu (Debye): 1.6423
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 955.0337
Zero-point vibrational energy (Hartree): 0.16103
Internal energy at 0 K (Hartree): -385.812983
Internal energy at 298.15 K (Hartree): -385.806208
Enthalpy at 298.15 K (Hartree): -385.805264
Free energy at 298.15 K (Hartree): -385.843691
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1864.641738482
Atomization energy at 298.15 K (kcal/mol): -1877.2778872151
Atomization enthalpy at 298.15 K (kcal/mol): -1887.946795233
Atomization free energy at 298.15 K (kcal/mol): -1734.656386677