Molecule SMILES: CC12CCOC1C2CO
Rotational constants A, B, C (GHz): 2.36993, 1.48155, 1.16323
Dipole moment mu (Debye): 3.0005
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1158.1274
Zero-point vibrational energy (Hartree): 0.183107
Internal energy at 0 K (Hartree): -424.210316
Internal energy at 298.15 K (Hartree): -424.201315
Enthalpy at 298.15 K (Hartree): -424.20037
Free energy at 298.15 K (Hartree): -424.244279
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1976.953299302
Atomization energy at 298.15 K (kcal/mol): -1989.9690909801
Atomization enthalpy at 298.15 K (kcal/mol): -2001.8233634991
Atomization free energy at 298.15 K (kcal/mol): -1835.383503848