Molecule SMILES: OC12CN3CC1C23C#N
Rotational constants A, B, C (GHz): 2.49736, 1.7156, 1.32418
Dipole moment mu (Debye): 6.0247
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 975.0225
Zero-point vibrational energy (Hartree): 0.113271
Internal energy at 0 K (Hartree): -416.733939
Internal energy at 298.15 K (Hartree): -416.726569
Enthalpy at 298.15 K (Hartree): -416.725624
Free energy at 298.15 K (Hartree): -416.765705
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1518.1751943121
Atomization energy at 298.15 K (kcal/mol): -1526.8825091961
Atomization enthalpy at 298.15 K (kcal/mol): -1535.178805685
Atomization free energy at 298.15 K (kcal/mol): -1414.9794567351