Molecule SMILES: O=C1CC2C=CCN2C1
Rotational constants A, B, C (GHz): 3.88264, 1.31776, 1.07262
Dipole moment mu (Debye): 2.8267
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1108.5792
Zero-point vibrational energy (Hartree): 0.14933
Internal energy at 0 K (Hartree): -401.973149
Internal energy at 298.15 K (Hartree): -401.965783
Enthalpy at 298.15 K (Hartree): -401.964839
Free energy at 298.15 K (Hartree): -402.005467
Heat capacity at 298.15 K (cal/mol K): 28.683
Atomization energy at 0 K (kcal/mol): -1816.543173632
Atomization energy at 298.15 K (kcal/mol): -1827.919284293
Atomization enthalpy at 298.15 K (kcal/mol): -1837.995196306
Atomization free energy at 298.15 K (kcal/mol): -1693.945485284