Molecule SMILES: C1C2OC3C4CC2C1C34
Rotational constants A, B, C (GHz): 2.77648, 2.15695, 2.00792
Dipole moment mu (Debye): 1.3512
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 828.8969
Zero-point vibrational energy (Hartree): 0.164186
Internal energy at 0 K (Hartree): -385.881353
Internal energy at 298.15 K (Hartree): -385.875574
Enthalpy at 298.15 K (Hartree): -385.87463
Free energy at 298.15 K (Hartree): -385.911013
Heat capacity at 298.15 K (cal/mol K): 26.007
Atomization energy at 0 K (kcal/mol): -1907.544528812
Atomization energy at 298.15 K (kcal/mol): -1920.805676509
Atomization enthalpy at 298.15 K (kcal/mol): -1931.474584527
Atomization free energy at 298.15 K (kcal/mol): -1776.901547575