Molecule SMILES: CC(O)C1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.08477, 1.25314, 1.14665
Dipole moment mu (Debye): 2.7418
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1159.7495
Zero-point vibrational energy (Hartree): 0.170277
Internal energy at 0 K (Hartree): -403.04637
Internal energy at 298.15 K (Hartree): -403.03782
Enthalpy at 298.15 K (Hartree): -403.036876
Free energy at 298.15 K (Hartree): -403.079603
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1862.1473902071
Atomization energy at 298.15 K (kcal/mol): -1874.5576357
Atomization enthalpy at 298.15 K (kcal/mol): -1885.819539723
Atomization free energy at 298.15 K (kcal/mol): -1726.7529108221