Molecule SMILES: C1C2CC=C3CCOC123
Rotational constants A, B, C (GHz): 3.00371, 1.75175, 1.30469
Dipole moment mu (Debye): 1.3257
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1008.7462
Zero-point vibrational energy (Hartree): 0.161638
Internal energy at 0 K (Hartree): -385.885408
Internal energy at 298.15 K (Hartree): -385.878373
Enthalpy at 298.15 K (Hartree): -385.877429
Free energy at 298.15 K (Hartree): -385.916545
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1910.089077807
Atomization energy at 298.15 K (kcal/mol): -1922.5620742001
Atomization enthalpy at 298.15 K (kcal/mol): -1933.230982218
Atomization free energy at 298.15 K (kcal/mol): -1780.3729273631