Molecule SMILES: OC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.63602, 2.28894, 2.1114
Dipole moment mu (Debye): 2.038
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 733.4896
Zero-point vibrational energy (Hartree): 0.14448
Internal energy at 0 K (Hartree): -363.806075
Internal energy at 298.15 K (Hartree): -363.799929
Enthalpy at 298.15 K (Hartree): -363.798984
Free energy at 298.15 K (Hartree): -363.835859
Heat capacity at 298.15 K (cal/mol K): 25.701
Atomization energy at 0 K (kcal/mol): -1615.550785914
Atomization energy at 298.15 K (kcal/mol): -1626.803277302
Atomization enthalpy at 298.15 K (kcal/mol): -1636.28619331
Atomization free energy at 298.15 K (kcal/mol): -1500.4901081651