Molecule SMILES: O=CC1CC1NCC#N
Rotational constants A, B, C (GHz): 2.75446, 0.88262, 0.723
Dipole moment mu (Debye): 4.9155
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1514.5356
Zero-point vibrational energy (Hartree): 0.135005
Internal energy at 0 K (Hartree): -417.999431
Internal energy at 298.15 K (Hartree): -417.990258
Enthalpy at 298.15 K (Hartree): -417.989314
Free energy at 298.15 K (Hartree): -418.034736
Heat capacity at 298.15 K (cal/mol K): 32.214
Atomization energy at 0 K (kcal/mol): -1684.4311938261
Atomization energy at 298.15 K (kcal/mol): -1693.7842154711
Atomization enthalpy at 298.15 K (kcal/mol): -1703.267131479
Atomization free energy at 298.15 K (kcal/mol): -1570.085248828