Molecule SMILES: C1CC2OC1CC1NC21
Rotational constants A, B, C (GHz): 2.81271, 1.8515, 1.53049
Dipole moment mu (Debye): 2.7466
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 948.1337
Zero-point vibrational energy (Hartree): 0.175799
Internal energy at 0 K (Hartree): -403.143138
Internal energy at 298.15 K (Hartree): -403.13637
Enthalpy at 298.15 K (Hartree): -403.135426
Free energy at 298.15 K (Hartree): -403.174085
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1922.8701811191
Atomization energy at 298.15 K (kcal/mol): -1936.39864765
Atomization enthalpy at 298.15 K (kcal/mol): -1947.660551673
Atomization free energy at 298.15 K (kcal/mol): -1786.04121616