Molecule SMILES: C1CC1OC1CC2NC12
Rotational constants A, B, C (GHz): 3.63673, 1.1685, 1.02582
Dipole moment mu (Debye): 2.2227
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1224.6017
Zero-point vibrational energy (Hartree): 0.171246
Internal energy at 0 K (Hartree): -403.067281
Internal energy at 298.15 K (Hartree): -403.059063
Enthalpy at 298.15 K (Hartree): -403.058119
Free energy at 298.15 K (Hartree): -403.100784
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1875.269230906
Atomization energy at 298.15 K (kcal/mol): -1887.887809387
Atomization enthalpy at 298.15 K (kcal/mol): -1899.14971341
Atomization free energy at 298.15 K (kcal/mol): -1740.044178951