Molecule SMILES: C1OC2C1C1CC=CC21
Rotational constants A, B, C (GHz): 2.93762, 1.74536, 1.60939
Dipole moment mu (Debye): 1.7325
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 929.4609
Zero-point vibrational energy (Hartree): 0.162326
Internal energy at 0 K (Hartree): -385.860929
Internal energy at 298.15 K (Hartree): -385.854253
Enthalpy at 298.15 K (Hartree): -385.853309
Free energy at 298.15 K (Hartree): -385.891891
Heat capacity at 298.15 K (cal/mol K): 27.591
Atomization energy at 0 K (kcal/mol): -1894.728284996
Atomization energy at 298.15 K (kcal/mol): -1907.4265571201
Atomization enthalpy at 298.15 K (kcal/mol): -1918.095465138
Atomization free energy at 298.15 K (kcal/mol): -1764.9023204771