Molecule SMILES: Cc1nc(on1)C2CC2
Rotational constants A, B, C (GHz): 5.63293, 0.98261, 0.90053
Dipole moment mu (Debye): 1.8143
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1318.6245
Zero-point vibrational energy (Hartree): 0.136577
Internal energy at 0 K (Hartree): -418.015438
Internal energy at 298.15 K (Hartree): -418.007335
Enthalpy at 298.15 K (Hartree): -418.006391
Free energy at 298.15 K (Hartree): -418.048705
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1694.475730389
Atomization energy at 298.15 K (kcal/mol): -1704.500186664
Atomization enthalpy at 298.15 K (kcal/mol): -1713.983102672
Atomization free energy at 298.15 K (kcal/mol): -1578.850922049