Molecule SMILES: COC1(C)C2OC(=N)C12
Rotational constants A, B, C (GHz): 2.77898, 1.42907, 1.20639
Dipole moment mu (Debye): 3.5448
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1100.4993
Zero-point vibrational energy (Hartree): 0.145558
Internal energy at 0 K (Hartree): -439.04181
Internal energy at 298.15 K (Hartree): -439.032989
Enthalpy at 298.15 K (Hartree): -439.032045
Free energy at 298.15 K (Hartree): -439.075156
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1722.9527163181
Atomization energy at 298.15 K (kcal/mol): -1733.415173875
Atomization enthalpy at 298.15 K (kcal/mol): -1743.491085888
Atomization free energy at 298.15 K (kcal/mol): -1600.7440835501