Molecule SMILES: CC1CN=C2OCCN12
Rotational constants A, B, C (GHz): 2.92526, 1.65471, 1.19948
Dipole moment mu (Debye): 4.2577
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1060.8161
Zero-point vibrational energy (Hartree): 0.162645
Internal energy at 0 K (Hartree): -419.230899
Internal energy at 298.15 K (Hartree): -419.223257
Enthalpy at 298.15 K (Hartree): -419.222313
Free energy at 298.15 K (Hartree): -419.262981
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1829.3368271241
Atomization energy at 298.15 K (kcal/mol): -1841.427670536
Atomization enthalpy at 298.15 K (kcal/mol): -1852.096578554
Atomization free energy at 298.15 K (kcal/mol): -1699.597458847