Molecule SMILES: O=CC12C3C=CC1CN23
Rotational constants A, B, C (GHz): 3.12704, 1.49984, 1.4694
Dipole moment mu (Debye): 2.6824
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 954.7505
Zero-point vibrational energy (Hartree): 0.125371
Internal energy at 0 K (Hartree): -400.709418
Internal energy at 298.15 K (Hartree): -400.702546
Enthalpy at 298.15 K (Hartree): -400.701602
Free energy at 298.15 K (Hartree): -400.740814
Heat capacity at 298.15 K (cal/mol K): 27.074
Atomization energy at 0 K (kcal/mol): -1651.3922174671
Atomization energy at 298.15 K (kcal/mol): -1661.301212086
Atomization enthalpy at 298.15 K (kcal/mol): -1670.191132089
Atomization free energy at 298.15 K (kcal/mol): -1541.5869275931