Molecule SMILES: CN=C1OCCC2NC12
Rotational constants A, B, C (GHz): 3.12696, 1.36045, 1.03339
Dipole moment mu (Debye): 3.0474
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1186.7717
Zero-point vibrational energy (Hartree): 0.161047
Internal energy at 0 K (Hartree): -419.191683
Internal energy at 298.15 K (Hartree): -419.18336
Enthalpy at 298.15 K (Hartree): -419.182416
Free energy at 298.15 K (Hartree): -419.225004
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1804.7284341801
Atomization energy at 298.15 K (kcal/mol): -1816.391943963
Atomization enthalpy at 298.15 K (kcal/mol): -1827.060851981
Atomization free energy at 298.15 K (kcal/mol): -1675.766549554