Molecule SMILES: c1cn(nc1O)CCO
Rotational constants A, B, C (GHz): 4.36784, 0.83903, 0.74314
Dipole moment mu (Debye): 1.3298
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1482.7567
Zero-point vibrational energy (Hartree): 0.136962
Internal energy at 0 K (Hartree): -455.157881
Internal energy at 298.15 K (Hartree): -455.149171
Enthalpy at 298.15 K (Hartree): -455.148226
Free energy at 298.15 K (Hartree): -455.192189
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1647.184142113
Atomization energy at 298.15 K (kcal/mol): -1656.827072916
Atomization enthalpy at 298.15 K (kcal/mol): -1666.309361415
Atomization free energy at 298.15 K (kcal/mol): -1531.95654697