Molecule SMILES: C1CC1C1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.55618, 0.98497, 0.96495
Dipole moment mu (Debye): 1.9922
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1268.3061
Zero-point vibrational energy (Hartree): 0.159568
Internal energy at 0 K (Hartree): -385.774209
Internal energy at 298.15 K (Hartree): -385.766941
Enthalpy at 298.15 K (Hartree): -385.765997
Free energy at 298.15 K (Hartree): -385.806325
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1840.310704516
Atomization energy at 298.15 K (kcal/mol): -1852.6374913121
Atomization enthalpy at 298.15 K (kcal/mol): -1863.30639933
Atomization free energy at 298.15 K (kcal/mol): -1711.2088853831