Molecule SMILES: O=CC1NC1CC#N
Rotational constants A, B, C (GHz): 5.97355, 0.98272, 0.89414
Dipole moment mu (Debye): 2.1521
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1203.0601
Zero-point vibrational energy (Hartree): 0.106459
Internal energy at 0 K (Hartree): -378.713014
Internal energy at 298.15 K (Hartree): -378.705125
Enthalpy at 298.15 K (Hartree): -378.704181
Free energy at 298.15 K (Hartree): -378.746279
Heat capacity at 298.15 K (cal/mol K): 27.254
Atomization energy at 0 K (kcal/mol): -1408.892619435
Atomization energy at 298.15 K (kcal/mol): -1416.3850768951
Atomization enthalpy at 298.15 K (kcal/mol): -1424.089632397
Atomization free energy at 298.15 K (kcal/mol): -1315.764636254