Molecule SMILES: CC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.67149, 3.00623, 2.49291
Dipole moment mu (Debye): 1.7951
Isotropic polarizability alpha (Bohr^3): 59.18
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 604.7126
Zero-point vibrational energy (Hartree): 0.124609
Internal energy at 0 K (Hartree): -308.428791
Internal energy at 298.15 K (Hartree): -308.422555
Enthalpy at 298.15 K (Hartree): -308.421611
Free energy at 298.15 K (Hartree): -308.45927
Heat capacity at 298.15 K (cal/mol K): 23.673
Atomization energy at 0 K (kcal/mol): -1431.596522564
Atomization energy at 298.15 K (kcal/mol): -1441.015432654
Atomization enthalpy at 298.15 K (kcal/mol): -1449.31361167
Atomization free energy at 298.15 K (kcal/mol): -1333.09266978