Molecule SMILES: OC1CN2C3COC3C12
Rotational constants A, B, C (GHz): 2.73784, 1.85812, 1.55138
Dipole moment mu (Debye): 2.2161
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 915.0762
Zero-point vibrational energy (Hartree): 0.149984
Internal energy at 0 K (Hartree): -438.99876
Internal energy at 298.15 K (Hartree): -438.991996
Enthalpy at 298.15 K (Hartree): -438.991052
Free energy at 298.15 K (Hartree): -439.029801
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1695.938453868
Atomization energy at 298.15 K (kcal/mol): -1707.691697438
Atomization enthalpy at 298.15 K (kcal/mol): -1717.7676094511
Atomization free energy at 298.15 K (kcal/mol): -1572.2834128551