Molecule SMILES: OC1CN2C1COC2=N
Rotational constants A, B, C (GHz): 2.63255, 1.67628, 1.37584
Dipole moment mu (Debye): 2.6632
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 977.9674
Zero-point vibrational energy (Hartree): 0.137987
Internal energy at 0 K (Hartree): -455.133225
Internal energy at 298.15 K (Hartree): -455.125546
Enthalpy at 298.15 K (Hartree): -455.124602
Free energy at 298.15 K (Hartree): -455.16601
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1631.712280209
Atomization energy at 298.15 K (kcal/mol): -1642.002172791
Atomization enthalpy at 298.15 K (kcal/mol): -1651.485088799
Atomization free energy at 298.15 K (kcal/mol): -1515.5289888591