Molecule SMILES: CC1OC1C1=NCCN1
Rotational constants A, B, C (GHz): 3.42244, 1.09634, 1.07459
Dipole moment mu (Debye): 2.1288
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1232.3459
Zero-point vibrational energy (Hartree): 0.160074
Internal energy at 0 K (Hartree): -419.203312
Internal energy at 298.15 K (Hartree): -419.194611
Enthalpy at 298.15 K (Hartree): -419.193667
Free energy at 298.15 K (Hartree): -419.237354
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1812.025736341
Atomization energy at 298.15 K (kcal/mol): -1823.452047722
Atomization enthalpy at 298.15 K (kcal/mol): -1834.12095574
Atomization free energy at 298.15 K (kcal/mol): -1683.5162857041