Molecule SMILES: O=CCC1=CC2CN2C1
Rotational constants A, B, C (GHz): 4.86029, 0.90037, 0.83171
Dipole moment mu (Debye): 2.9654
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1375.9641
Zero-point vibrational energy (Hartree): 0.147473
Internal energy at 0 K (Hartree): -401.935119
Internal energy at 298.15 K (Hartree): -401.926926
Enthalpy at 298.15 K (Hartree): -401.925982
Free energy at 298.15 K (Hartree): -401.969266
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1792.6790063621
Atomization energy at 298.15 K (kcal/mol): -1803.53616708
Atomization enthalpy at 298.15 K (kcal/mol): -1813.612079093
Atomization free energy at 298.15 K (kcal/mol): -1671.229031975