Molecule SMILES: Cc1cn(c(c1C)O)C
Rotational constants A, B, C (GHz): 2.41314, 1.50373, 0.94292
Dipole moment mu (Debye): 0.8564
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1271.912
Zero-point vibrational energy (Hartree): 0.168883
Internal energy at 0 K (Hartree): -403.192806
Internal energy at 298.15 K (Hartree): -403.182164
Enthalpy at 298.15 K (Hartree): -403.181219
Free energy at 298.15 K (Hartree): -403.228709
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -1954.0372981311
Atomization energy at 298.15 K (kcal/mol): -1965.1347947961
Atomization enthalpy at 298.15 K (kcal/mol): -1976.39607131
Atomization free energy at 298.15 K (kcal/mol): -1820.318267776