Molecule SMILES: O=C1CN2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.75329, 1.6792, 1.23598
Dipole moment mu (Debye): 4.2206
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 984.215
Zero-point vibrational energy (Hartree): 0.114423
Internal energy at 0 K (Hartree): -416.796082
Internal energy at 298.15 K (Hartree): -416.789046
Enthalpy at 298.15 K (Hartree): -416.788102
Free energy at 298.15 K (Hartree): -416.827634
Heat capacity at 298.15 K (cal/mol K): 27.207
Atomization energy at 0 K (kcal/mol): -1557.1704860991
Atomization energy at 298.15 K (kcal/mol): -1566.087388989
Atomization enthalpy at 298.15 K (kcal/mol): -1574.384312987
Atomization free energy at 298.15 K (kcal/mol): -1453.840461596