Molecule SMILES: CC1C2COCOC12C
Rotational constants A, B, C (GHz): 2.09979, 1.67832, 1.39082
Dipole moment mu (Debye): 1.4138
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1085.4193
Zero-point vibrational energy (Hartree): 0.182686
Internal energy at 0 K (Hartree): -424.211365
Internal energy at 298.15 K (Hartree): -424.202443
Enthalpy at 298.15 K (Hartree): -424.201498
Free energy at 298.15 K (Hartree): -424.244736
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1977.6115562431
Atomization energy at 298.15 K (kcal/mol): -1990.6769211321
Atomization enthalpy at 298.15 K (kcal/mol): -2002.5311936511
Atomization free energy at 298.15 K (kcal/mol): -1835.670275461