Molecule SMILES: COC1C2C3CC3C12O
Rotational constants A, B, C (GHz): 2.43306, 1.55018, 1.16906
Dipole moment mu (Debye): 0.7468
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1117.9997
Zero-point vibrational energy (Hartree): 0.157426
Internal energy at 0 K (Hartree): -422.9271
Internal energy at 298.15 K (Hartree): -422.918408
Enthalpy at 298.15 K (Hartree): -422.917464
Free energy at 298.15 K (Hartree): -422.960257
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1799.5753302721
Atomization energy at 298.15 K (kcal/mol): -1811.0079167431
Atomization enthalpy at 298.15 K (kcal/mol): -1821.676824761
Atomization free energy at 298.15 K (kcal/mol): -1670.870724336