Molecule SMILES: O=CCC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.11395, 1.28472, 1.14918
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1113.2346
Zero-point vibrational energy (Hartree): 0.147783
Internal energy at 0 K (Hartree): -401.930288
Internal energy at 298.15 K (Hartree): -401.922331
Enthalpy at 298.15 K (Hartree): -401.921386
Free energy at 298.15 K (Hartree): -401.963593
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1789.6475103831
Atomization energy at 298.15 K (kcal/mol): -1800.652763225
Atomization enthalpy at 298.15 K (kcal/mol): -1810.728047729
Atomization free energy at 298.15 K (kcal/mol): -1667.669173418