Molecule SMILES: O=C1NC2CC12CC#N
Rotational constants A, B, C (GHz): 3.012, 1.25921, 1.02152
Dipole moment mu (Debye): 5.943
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1138.5186
Zero-point vibrational energy (Hartree): 0.112972
Internal energy at 0 K (Hartree): -416.811206
Internal energy at 298.15 K (Hartree): -416.803269
Enthalpy at 298.15 K (Hartree): -416.802325
Free energy at 298.15 K (Hartree): -416.844552
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1566.6609322151
Atomization energy at 298.15 K (kcal/mol): -1575.012449496
Atomization enthalpy at 298.15 K (kcal/mol): -1583.309373494
Atomization free energy at 298.15 K (kcal/mol): -1464.4566588581