Molecule SMILES: O=C1C2OC2C11CCC1
Rotational constants A, B, C (GHz): 2.74237, 1.57087, 1.23904
Dipole moment mu (Debye): 2.8292
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1037.6874
Zero-point vibrational energy (Hartree): 0.135366
Internal energy at 0 K (Hartree): -421.784003
Internal energy at 298.15 K (Hartree): -421.776312
Enthalpy at 298.15 K (Hartree): -421.775367
Free energy at 298.15 K (Hartree): -421.816516
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1710.123294813
Atomization energy at 298.15 K (kcal/mol): -1720.4069123051
Atomization enthalpy at 298.15 K (kcal/mol): -1729.889200804
Atomization free energy at 298.15 K (kcal/mol): -1594.385534853