Molecule SMILES: O=C1C2CC1(CC#N)N2
Rotational constants A, B, C (GHz): 2.89102, 1.33549, 1.13441
Dipole moment mu (Debye): 4.7483
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1081.2453
Zero-point vibrational energy (Hartree): 0.112966
Internal energy at 0 K (Hartree): -416.765996
Internal energy at 298.15 K (Hartree): -416.758197
Enthalpy at 298.15 K (Hartree): -416.757253
Free energy at 298.15 K (Hartree): -416.799082
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1538.291250325
Atomization energy at 298.15 K (kcal/mol): -1546.729363848
Atomization enthalpy at 298.15 K (kcal/mol): -1555.026287846
Atomization free energy at 298.15 K (kcal/mol): -1435.9238246281