Molecule SMILES: CC12C=CC3C1CN23
Rotational constants A, B, C (GHz): 3.28373, 2.93264, 1.9069
Dipole moment mu (Debye): 1.6045
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 742.4288
Zero-point vibrational energy (Hartree): 0.14349
Internal energy at 0 K (Hartree): -326.645912
Internal energy at 298.15 K (Hartree): -326.639657
Enthalpy at 298.15 K (Hartree): -326.638713
Free energy at 298.15 K (Hartree): -326.67572
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1651.7229147101
Atomization energy at 298.15 K (kcal/mol): -1662.9076351261
Atomization enthalpy at 298.15 K (kcal/mol): -1672.391178643
Atomization free energy at 298.15 K (kcal/mol): -1536.9333208491