Molecule SMILES: CCOC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.11332, 1.00426, 0.9379
Dipole moment mu (Debye): 1.2175
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1340.7523
Zero-point vibrational energy (Hartree): 0.169748
Internal energy at 0 K (Hartree): -403.048528
Internal energy at 298.15 K (Hartree): -403.039924
Enthalpy at 298.15 K (Hartree): -403.038979
Free energy at 298.15 K (Hartree): -403.082218
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1863.501554629
Atomization energy at 298.15 K (kcal/mol): -1875.877914636
Atomization enthalpy at 298.15 K (kcal/mol): -1887.13919115
Atomization free energy at 298.15 K (kcal/mol): -1728.393846857