Molecule SMILES: OC12C3CC1(NC23)C#N
Rotational constants A, B, C (GHz): 2.74398, 1.57534, 1.35616
Dipole moment mu (Debye): 4.2781
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 970.0127
Zero-point vibrational energy (Hartree): 0.113585
Internal energy at 0 K (Hartree): -416.742933
Internal energy at 298.15 K (Hartree): -416.735709
Enthalpy at 298.15 K (Hartree): -416.734764
Free energy at 298.15 K (Hartree): -416.774468
Heat capacity at 298.15 K (cal/mol K): 28.427
Atomization energy at 0 K (kcal/mol): -1523.819010258
Atomization energy at 298.15 K (kcal/mol): -1532.6179414561
Atomization enthalpy at 298.15 K (kcal/mol): -1540.914237945
Atomization free energy at 298.15 K (kcal/mol): -1420.478318102