Molecule SMILES: O=C1NCC=CC2CC12
Rotational constants A, B, C (GHz): 2.38765, 1.76742, 1.21664
Dipole moment mu (Debye): 3.6491
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1046.3127
Zero-point vibrational energy (Hartree): 0.150645
Internal energy at 0 K (Hartree): -401.969711
Internal energy at 298.15 K (Hartree): -401.962035
Enthalpy at 298.15 K (Hartree): -401.961091
Free energy at 298.15 K (Hartree): -402.00193
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1814.38579769
Atomization energy at 298.15 K (kcal/mol): -1825.567380561
Atomization enthalpy at 298.15 K (kcal/mol): -1835.643292574
Atomization free energy at 298.15 K (kcal/mol): -1691.7259859511