Molecule SMILES: OC12CN3C1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.2872, 1.55382, 1.23263
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1035.6579
Zero-point vibrational energy (Hartree): 0.147306
Internal energy at 0 K (Hartree): -401.826346
Internal energy at 298.15 K (Hartree): -401.818874
Enthalpy at 298.15 K (Hartree): -401.81793
Free energy at 298.15 K (Hartree): -401.857907
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1724.422969905
Atomization energy at 298.15 K (kcal/mol): -1735.7325646121
Atomization enthalpy at 298.15 K (kcal/mol): -1745.808476625
Atomization free energy at 298.15 K (kcal/mol): -1601.350257244