Molecule SMILES: O=CCC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.31283, 1.02247, 0.9252
Dipole moment mu (Debye): 2.9722
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1271.2394
Zero-point vibrational energy (Hartree): 0.147495
Internal energy at 0 K (Hartree): -401.936754
Internal energy at 298.15 K (Hartree): -401.92857
Enthalpy at 298.15 K (Hartree): -401.927626
Free energy at 298.15 K (Hartree): -401.970552
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1793.704983577
Atomization energy at 298.15 K (kcal/mol): -1804.567791876
Atomization enthalpy at 298.15 K (kcal/mol): -1814.643703889
Atomization free energy at 298.15 K (kcal/mol): -1672.0360085491