Molecule SMILES: CC1=NC2CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.5612, 1.60025, 1.35305
Dipole moment mu (Debye): 1.6556
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 989.4535
Zero-point vibrational energy (Hartree): 0.14979
Internal energy at 0 K (Hartree): -401.938937
Internal energy at 298.15 K (Hartree): -401.931831
Enthalpy at 298.15 K (Hartree): -401.930886
Free energy at 298.15 K (Hartree): -401.97027
Heat capacity at 298.15 K (cal/mol K): 28.547
Atomization energy at 0 K (kcal/mol): -1795.074835724
Atomization energy at 298.15 K (kcal/mol): -1806.614098725
Atomization enthalpy at 298.15 K (kcal/mol): -1816.689383229
Atomization free energy at 298.15 K (kcal/mol): -1671.8590510111