Molecule SMILES: CCc1cn(c(n1)O)C
Rotational constants A, B, C (GHz): 3.4241, 1.07127, 0.86705
Dipole moment mu (Debye): 2.1954
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1377.6191
Zero-point vibrational energy (Hartree): 0.159528
Internal energy at 0 K (Hartree): -419.260949
Internal energy at 298.15 K (Hartree): -419.251401
Enthalpy at 298.15 K (Hartree): -419.250456
Free energy at 298.15 K (Hartree): -419.296074
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1848.193472574
Atomization energy at 298.15 K (kcal/mol): -1859.0882838321
Atomization enthalpy at 298.15 K (kcal/mol): -1869.756564341
Atomization free energy at 298.15 K (kcal/mol): -1720.363614184