Molecule SMILES: O=C1CCC=CC2NC12
Rotational constants A, B, C (GHz): 2.29329, 1.78776, 1.28502
Dipole moment mu (Debye): 2.5948
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1029.6011
Zero-point vibrational energy (Hartree): 0.149848
Internal energy at 0 K (Hartree): -401.946626
Internal energy at 298.15 K (Hartree): -401.939028
Enthalpy at 298.15 K (Hartree): -401.938084
Free energy at 298.15 K (Hartree): -401.978949
Heat capacity at 298.15 K (cal/mol K): 29.834
Atomization energy at 0 K (kcal/mol): -1799.899752425
Atomization energy at 298.15 K (kcal/mol): -1811.130280998
Atomization enthalpy at 298.15 K (kcal/mol): -1821.206193011
Atomization free energy at 298.15 K (kcal/mol): -1677.305201622