Molecule SMILES: CC1(COC1=N)OC=N
Rotational constants A, B, C (GHz): 2.62794, 1.24242, 1.10786
Dipole moment mu (Debye): 2.6849
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1167.8515
Zero-point vibrational energy (Hartree): 0.134756
Internal energy at 0 K (Hartree): -455.136083
Internal energy at 298.15 K (Hartree): -455.127149
Enthalpy at 298.15 K (Hartree): -455.126205
Free energy at 298.15 K (Hartree): -455.170072
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1633.505700931
Atomization energy at 298.15 K (kcal/mol): -1643.008069718
Atomization enthalpy at 298.15 K (kcal/mol): -1652.4909857261
Atomization free energy at 298.15 K (kcal/mol): -1518.0779304171