Molecule SMILES: COCC1(O)CC2NC12
Rotational constants A, B, C (GHz): 3.33664, 1.05837, 0.96986
Dipole moment mu (Debye): 0.7657
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1307.5123
Zero-point vibrational energy (Hartree): 0.170042
Internal energy at 0 K (Hartree): -440.221009
Internal energy at 298.15 K (Hartree): -440.211926
Enthalpy at 298.15 K (Hartree): -440.210982
Free energy at 298.15 K (Hartree): -440.254967
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -1835.0590816951
Atomization energy at 298.15 K (kcal/mol): -1847.134237382
Atomization enthalpy at 298.15 K (kcal/mol): -1858.396141405
Atomization free energy at 298.15 K (kcal/mol): -1699.863522663