Molecule SMILES: O=C1CC2CCC=C2N1
Rotational constants A, B, C (GHz): 4.27695, 1.2306, 0.99612
Dipole moment mu (Debye): 2.739
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1166.1636
Zero-point vibrational energy (Hartree): 0.151009
Internal energy at 0 K (Hartree): -402.014867
Internal energy at 298.15 K (Hartree): -402.007681
Enthalpy at 298.15 K (Hartree): -402.006736
Free energy at 298.15 K (Hartree): -402.046455
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1842.721594094
Atomization energy at 298.15 K (kcal/mol): -1854.2106563751
Atomization enthalpy at 298.15 K (kcal/mol): -1864.285940879
Atomization free energy at 298.15 K (kcal/mol): -1719.665824176