Molecule SMILES: O=C1NC2CC=CC12
Rotational constants A, B, C (GHz): 4.22896, 1.97915, 1.58111
Dipole moment mu (Debye): 3.7243
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 803.601
Zero-point vibrational energy (Hartree): 0.121141
Internal energy at 0 K (Hartree): -362.697021
Internal energy at 298.15 K (Hartree): -362.690636
Enthalpy at 298.15 K (Hartree): -362.689691
Free energy at 298.15 K (Hartree): -362.72761
Heat capacity at 298.15 K (cal/mol K): 24.713
Atomization energy at 0 K (kcal/mol): -1547.461039342
Atomization energy at 298.15 K (kcal/mol): -1556.786450591
Atomization enthalpy at 298.15 K (kcal/mol): -1565.083374589
Atomization free energy at 298.15 K (kcal/mol): -1446.27646811