Molecule SMILES: O=C1CC2C=CCN12
Rotational constants A, B, C (GHz): 3.88125, 2.20194, 1.6437
Dipole moment mu (Debye): 3.5256
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 780.4866
Zero-point vibrational energy (Hartree): 0.121253
Internal energy at 0 K (Hartree): -362.686891
Internal energy at 298.15 K (Hartree): -362.680749
Enthalpy at 298.15 K (Hartree): -362.679804
Free energy at 298.15 K (Hartree): -362.717154
Heat capacity at 298.15 K (cal/mol K): 23.987
Atomization energy at 0 K (kcal/mol): -1541.1043731721
Atomization energy at 298.15 K (kcal/mol): -1550.582269108
Atomization enthalpy at 298.15 K (kcal/mol): -1558.879193106
Atomization free energy at 298.15 K (kcal/mol): -1439.715234006