Molecule SMILES: CN1C2C3OCC1C23O
Rotational constants A, B, C (GHz): 2.72655, 1.74092, 1.48321
Dipole moment mu (Debye): 1.2575
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 955.9071
Zero-point vibrational energy (Hartree): 0.147848
Internal energy at 0 K (Hartree): -439.018442
Internal energy at 298.15 K (Hartree): -439.010784
Enthalpy at 298.15 K (Hartree): -439.00984
Free energy at 298.15 K (Hartree): -439.050022
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1708.289086006
Atomization energy at 298.15 K (kcal/mol): -1719.48133653
Atomization enthalpy at 298.15 K (kcal/mol): -1729.557248543
Atomization free energy at 298.15 K (kcal/mol): -1584.972272344