Molecule SMILES: CC(O)C1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.18676, 1.30799, 1.15329
Dipole moment mu (Debye): 1.4905
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1146.9972
Zero-point vibrational energy (Hartree): 0.169909
Internal energy at 0 K (Hartree): -403.041508
Internal energy at 298.15 K (Hartree): -403.032711
Enthalpy at 298.15 K (Hartree): -403.031766
Free energy at 298.15 K (Hartree): -403.074981
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1859.0964414491
Atomization energy at 298.15 K (kcal/mol): -1871.351692219
Atomization enthalpy at 298.15 K (kcal/mol): -1882.612968733
Atomization free energy at 298.15 K (kcal/mol): -1723.852564224