Molecule SMILES: COC1OC(=N)C2CC12
Rotational constants A, B, C (GHz): 2.90777, 1.41245, 1.05962
Dipole moment mu (Debye): 2.8405
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1150.8697
Zero-point vibrational energy (Hartree): 0.148402
Internal energy at 0 K (Hartree): -439.088408
Internal energy at 298.15 K (Hartree): -439.080239
Enthalpy at 298.15 K (Hartree): -439.079295
Free energy at 298.15 K (Hartree): -439.121492
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1752.1933807001
Atomization energy at 298.15 K (kcal/mol): -1763.064974125
Atomization enthalpy at 298.15 K (kcal/mol): -1773.140886138
Atomization free energy at 298.15 K (kcal/mol): -1629.820340574