Molecule SMILES: C1OC11C2CC1C21CO1
Rotational constants A, B, C (GHz): 3.49506, 1.47569, 1.20831
Dipole moment mu (Debye): 1.6564
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3485
Electronic spatial extent r2 (Bohr^2): 1028.9693
Zero-point vibrational energy (Hartree): 0.135577
Internal energy at 0 K (Hartree): -421.715409
Internal energy at 298.15 K (Hartree): -421.7083
Enthalpy at 298.15 K (Hartree): -421.707356
Free energy at 298.15 K (Hartree): -421.746729
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1667.0799424671
Atomization energy at 298.15 K (kcal/mol): -1677.7287701971
Atomization enthalpy at 298.15 K (kcal/mol): -1687.211686205
Atomization free energy at 298.15 K (kcal/mol): -1550.59356427