Molecule SMILES: CC12OCC1C2C1CO1
Rotational constants A, B, C (GHz): 2.72759, 1.37402, 1.21751
Dipole moment mu (Debye): 2.3644
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1114.1637
Zero-point vibrational energy (Hartree): 0.158347
Internal energy at 0 K (Hartree): -422.957877
Internal energy at 298.15 K (Hartree): -422.949462
Enthalpy at 298.15 K (Hartree): -422.948517
Free energy at 298.15 K (Hartree): -422.991242
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1818.8881747651
Atomization energy at 298.15 K (kcal/mol): -1830.4945812291
Atomization enthalpy at 298.15 K (kcal/mol): -1841.162861738
Atomization free energy at 298.15 K (kcal/mol): -1690.314090701