Molecule SMILES: CN=C1OC2CCNC12
Rotational constants A, B, C (GHz): 3.44476, 1.24168, 1.1117
Dipole moment mu (Debye): 3.1032
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1173.6979
Zero-point vibrational energy (Hartree): 0.161468
Internal energy at 0 K (Hartree): -419.204311
Internal energy at 298.15 K (Hartree): -419.196143
Enthalpy at 298.15 K (Hartree): -419.195199
Free energy at 298.15 K (Hartree): -419.237535
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1812.6526178321
Atomization energy at 298.15 K (kcal/mol): -1824.41339151
Atomization enthalpy at 298.15 K (kcal/mol): -1835.082299528
Atomization free energy at 298.15 K (kcal/mol): -1683.629864833