Molecule SMILES: O=C1NC2C(CC12)C#N
Rotational constants A, B, C (GHz): 5.29425, 1.01676, 0.93143
Dipole moment mu (Debye): 1.2778
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1191.737
Zero-point vibrational energy (Hartree): 0.114093
Internal energy at 0 K (Hartree): -416.826044
Internal energy at 298.15 K (Hartree): -416.818558
Enthalpy at 298.15 K (Hartree): -416.817613
Free energy at 298.15 K (Hartree): -416.858506
Heat capacity at 298.15 K (cal/mol K): 27.922
Atomization energy at 0 K (kcal/mol): -1575.9719107571
Atomization energy at 298.15 K (kcal/mol): -1584.6064345971
Atomization enthalpy at 298.15 K (kcal/mol): -1592.902731086
Atomization free energy at 298.15 K (kcal/mol): -1473.212919444