Molecule SMILES: COC1(CO)COC1=N
Rotational constants A, B, C (GHz): 2.07615, 1.50304, 1.38583
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1069.6799
Zero-point vibrational energy (Hartree): 0.146467
Internal energy at 0 K (Hartree): -476.19682
Internal energy at 298.15 K (Hartree): -476.187588
Enthalpy at 298.15 K (Hartree): -476.186644
Free energy at 298.15 K (Hartree): -476.230875
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1683.5470336451
Atomization energy at 298.15 K (kcal/mol): -1693.750957494
Atomization enthalpy at 298.15 K (kcal/mol): -1703.8268695071
Atomization free energy at 298.15 K (kcal/mol): -1561.527281086