Molecule SMILES: CC12NC1C1OCC21C
Rotational constants A, B, C (GHz): 2.47602, 1.83586, 1.3515
Dipole moment mu (Debye): 3.2885
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1026.4218
Zero-point vibrational energy (Hartree): 0.170588
Internal energy at 0 K (Hartree): -403.076976
Internal energy at 298.15 K (Hartree): -403.068744
Enthalpy at 298.15 K (Hartree): -403.0678
Free energy at 298.15 K (Hartree): -403.109077
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1881.352930661
Atomization energy at 298.15 K (kcal/mol): -1893.962724016
Atomization enthalpy at 298.15 K (kcal/mol): -1905.224628039
Atomization free energy at 298.15 K (kcal/mol): -1745.248111088