Molecule SMILES: O=C(C#N)C1NC2CC12
Rotational constants A, B, C (GHz): 3.34311, 1.20521, 1.07196
Dipole moment mu (Debye): 4.5654
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1122.3578
Zero-point vibrational energy (Hartree): 0.112217
Internal energy at 0 K (Hartree): -416.765686
Internal energy at 298.15 K (Hartree): -416.757675
Enthalpy at 298.15 K (Hartree): -416.756731
Free energy at 298.15 K (Hartree): -416.799429
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1538.096722535
Atomization energy at 298.15 K (kcal/mol): -1546.4018041501
Atomization enthalpy at 298.15 K (kcal/mol): -1554.698728148
Atomization free energy at 298.15 K (kcal/mol): -1436.141570251