Molecule SMILES: CC1(CN1)C1=CON=C1
Rotational constants A, B, C (GHz): 3.66072, 1.21933, 0.99822
Dipole moment mu (Debye): 4.4989
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1174.74
Zero-point vibrational energy (Hartree): 0.136872
Internal energy at 0 K (Hartree): -417.975255
Internal energy at 298.15 K (Hartree): -417.967414
Enthalpy at 298.15 K (Hartree): -417.96647
Free energy at 298.15 K (Hartree): -418.008118
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1669.260536242
Atomization energy at 298.15 K (kcal/mol): -1679.4493998751
Atomization enthalpy at 298.15 K (kcal/mol): -1688.932315883
Atomization free energy at 298.15 K (kcal/mol): -1553.3822142661