Molecule SMILES: CC12NC1C1OCCC21
Rotational constants A, B, C (GHz): 3.26915, 1.48778, 1.32445
Dipole moment mu (Debye): 2.6314
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1047.3553
Zero-point vibrational energy (Hartree): 0.172983
Internal energy at 0 K (Hartree): -403.110984
Internal energy at 298.15 K (Hartree): -403.103276
Enthalpy at 298.15 K (Hartree): -403.102332
Free energy at 298.15 K (Hartree): -403.142894
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1902.693256733
Atomization energy at 298.15 K (kcal/mol): -1915.631864804
Atomization enthalpy at 298.15 K (kcal/mol): -1926.893768827
Atomization free energy at 298.15 K (kcal/mol): -1766.468582941