Molecule SMILES: OC12CN3C(CC13)CC2
Rotational constants A, B, C (GHz): 2.70824, 1.80813, 1.63679
Dipole moment mu (Debye): 2.4002
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 935.5764
Zero-point vibrational energy (Hartree): 0.173845
Internal energy at 0 K (Hartree): -403.111585
Internal energy at 298.15 K (Hartree): -403.104537
Enthalpy at 298.15 K (Hartree): -403.103593
Free energy at 298.15 K (Hartree): -403.142363
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1903.070389642
Atomization energy at 298.15 K (kcal/mol): -1916.4231536531
Atomization enthalpy at 298.15 K (kcal/mol): -1927.685057676
Atomization free energy at 298.15 K (kcal/mol): -1766.135375662