Molecule SMILES: NC1=CN2CCC2=C1O
Rotational constants A, B, C (GHz): 3.17973, 1.46903, 1.03271
Dipole moment mu (Debye): 1.7266
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1124.9744
Zero-point vibrational energy (Hartree): 0.137494
Internal energy at 0 K (Hartree): -417.991273
Internal energy at 298.15 K (Hartree): -417.982919
Enthalpy at 298.15 K (Hartree): -417.981975
Free energy at 298.15 K (Hartree): -418.023894
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1679.311975404
Atomization energy at 298.15 K (kcal/mol): -1689.17892692
Atomization enthalpy at 298.15 K (kcal/mol): -1698.661842928
Atomization free energy at 298.15 K (kcal/mol): -1563.28179625