Molecule SMILES: CCc1c(coc1N)C
Rotational constants A, B, C (GHz): 1.89648, 1.69472, 0.96422
Dipole moment mu (Debye): 0.4969
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1266.8835
Zero-point vibrational energy (Hartree): 0.170339
Internal energy at 0 K (Hartree): -403.188838
Internal energy at 298.15 K (Hartree): -403.178885
Enthalpy at 298.15 K (Hartree): -403.177941
Free energy at 298.15 K (Hartree): -403.224069
Heat capacity at 298.15 K (cal/mol K): 35.879
Atomization energy at 0 K (kcal/mol): -1951.547342419
Atomization energy at 298.15 K (kcal/mol): -1963.077192785
Atomization enthalpy at 298.15 K (kcal/mol): -1974.339096808
Atomization free energy at 298.15 K (kcal/mol): -1817.406626016