Molecule SMILES: O=C(CC#N)C1CN1
Rotational constants A, B, C (GHz): 6.96923, 1.05095, 0.98625
Dipole moment mu (Debye): 4.5279
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1134.1431
Zero-point vibrational energy (Hartree): 0.106819
Internal energy at 0 K (Hartree): -378.721638
Internal energy at 298.15 K (Hartree): -378.713789
Enthalpy at 298.15 K (Hartree): -378.712845
Free energy at 298.15 K (Hartree): -378.754877
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1414.304257051
Atomization energy at 298.15 K (kcal/mol): -1421.821814871
Atomization enthalpy at 298.15 K (kcal/mol): -1429.526370373
Atomization free energy at 298.15 K (kcal/mol): -1321.159958636