Molecule SMILES: COC1CC2NC12C
Rotational constants A, B, C (GHz): 3.47673, 1.62637, 1.34046
Dipole moment mu (Debye): 2.1377
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1003.0474
Zero-point vibrational energy (Hartree): 0.164652
Internal energy at 0 K (Hartree): -365.008541
Internal energy at 298.15 K (Hartree): -365.000192
Enthalpy at 298.15 K (Hartree): -364.999248
Free energy at 298.15 K (Hartree): -365.041161
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1742.257403194
Atomization energy at 298.15 K (kcal/mol): -1753.904597743
Atomization enthalpy at 298.15 K (kcal/mol): -1764.57413327
Atomization free energy at 298.15 K (kcal/mol): -1615.605379197