Molecule SMILES: CC12C3C1C1CC3C2O1
Rotational constants A, B, C (GHz): 3.33622, 1.81684, 1.66057
Dipole moment mu (Debye): 1.5234
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 903.5361
Zero-point vibrational energy (Hartree): 0.162297
Internal energy at 0 K (Hartree): -385.874326
Internal energy at 298.15 K (Hartree): -385.867877
Enthalpy at 298.15 K (Hartree): -385.866932
Free energy at 298.15 K (Hartree): -385.904734
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1903.1350230691
Atomization energy at 298.15 K (kcal/mol): -1915.9757397361
Atomization enthalpy at 298.15 K (kcal/mol): -1926.644020245
Atomization free energy at 298.15 K (kcal/mol): -1772.9614185641