Molecule SMILES: CC1=NC23CC(C2)C3O1
Rotational constants A, B, C (GHz): 4.38, 1.38959, 1.28921
Dipole moment mu (Debye): 1.0834
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1031.2387
Zero-point vibrational energy (Hartree): 0.149138
Internal energy at 0 K (Hartree): -401.886551
Internal energy at 298.15 K (Hartree): -401.879542
Enthalpy at 298.15 K (Hartree): -401.878598
Free energy at 298.15 K (Hartree): -401.917722
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1762.20214925
Atomization energy at 298.15 K (kcal/mol): -1773.8022806241
Atomization enthalpy at 298.15 K (kcal/mol): -1783.878192637
Atomization free energy at 298.15 K (kcal/mol): -1638.8847080791