Molecule SMILES: O=CCC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.17661, 0.98703, 0.87315
Dipole moment mu (Debye): 3.5694
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1310.8613
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -401.932166
Internal energy at 298.15 K (Hartree): -401.924115
Enthalpy at 298.15 K (Hartree): -401.923171
Free energy at 298.15 K (Hartree): -401.965881
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1790.8259722851
Atomization energy at 298.15 K (kcal/mol): -1801.7722392811
Atomization enthalpy at 298.15 K (kcal/mol): -1811.848151294
Atomization free energy at 298.15 K (kcal/mol): -1669.1049140101