Molecule SMILES: Cc1cn(c(c1O)C)C
Rotational constants A, B, C (GHz): 2.40122, 1.5065, 0.94205
Dipole moment mu (Debye): 1.5815
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1272.3498
Zero-point vibrational energy (Hartree): 0.168918
Internal energy at 0 K (Hartree): -403.191391
Internal energy at 298.15 K (Hartree): -403.180722
Enthalpy at 298.15 K (Hartree): -403.179777
Free energy at 298.15 K (Hartree): -403.22738
Heat capacity at 298.15 K (cal/mol K): 37.192
Atomization energy at 0 K (kcal/mol): -1953.149372896
Atomization energy at 298.15 K (kcal/mol): -1964.2299268181
Atomization enthalpy at 298.15 K (kcal/mol): -1975.491203332
Atomization free energy at 298.15 K (kcal/mol): -1819.484308315