Molecule SMILES: O=C1NCC2C=CCC12
Rotational constants A, B, C (GHz): 2.56524, 1.8643, 1.26707
Dipole moment mu (Debye): 3.5487
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1002.2975
Zero-point vibrational energy (Hartree): 0.151424
Internal energy at 0 K (Hartree): -402.01279
Internal energy at 298.15 K (Hartree): -402.005599
Enthalpy at 298.15 K (Hartree): -402.004655
Free energy at 298.15 K (Hartree): -402.044606
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1841.418257901
Atomization energy at 298.15 K (kcal/mol): -1852.9041826371
Atomization enthalpy at 298.15 K (kcal/mol): -1862.98009465
Atomization free energy at 298.15 K (kcal/mol): -1718.505560035