Molecule SMILES: CCC(C)N1C=CN=C1
Rotational constants A, B, C (GHz): 3.69231, 0.94672, 0.91249
Dipole moment mu (Debye): 4.2024
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1404.4735
Zero-point vibrational energy (Hartree): 0.183714
Internal energy at 0 K (Hartree): -383.315968
Internal energy at 298.15 K (Hartree): -383.306697
Enthalpy at 298.15 K (Hartree): -383.305752
Free energy at 298.15 K (Hartree): -383.351104
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -2019.051623094
Atomization energy at 298.15 K (kcal/mol): -2031.8979873421
Atomization enthalpy at 298.15 K (kcal/mol): -2043.752259861
Atomization free energy at 298.15 K (kcal/mol): -1878.1137292031