Molecule SMILES: CC1NC2COC=NC12
Rotational constants A, B, C (GHz): 2.87868, 1.59998, 1.28125
Dipole moment mu (Debye): 2.5901
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1040.8889
Zero-point vibrational energy (Hartree): 0.162066
Internal energy at 0 K (Hartree): -419.199476
Internal energy at 298.15 K (Hartree): -419.191753
Enthalpy at 298.15 K (Hartree): -419.190809
Free energy at 298.15 K (Hartree): -419.231692
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1809.618611817
Atomization energy at 298.15 K (kcal/mol): -1821.658627
Atomization enthalpy at 298.15 K (kcal/mol): -1832.327535018
Atomization free energy at 298.15 K (kcal/mol): -1679.963329746