Molecule SMILES: CC1COCOC2CC12
Rotational constants A, B, C (GHz): 2.15503, 1.89821, 1.29914
Dipole moment mu (Debye): 1.9267
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1059.9343
Zero-point vibrational energy (Hartree): 0.184456
Internal energy at 0 K (Hartree): -424.210354
Internal energy at 298.15 K (Hartree): -424.20234
Enthalpy at 298.15 K (Hartree): -424.201396
Free energy at 298.15 K (Hartree): -424.242428
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1976.9771446441
Atomization energy at 298.15 K (kcal/mol): -1990.612287705
Atomization enthalpy at 298.15 K (kcal/mol): -2002.467187733
Atomization free energy at 298.15 K (kcal/mol): -1834.221984689