Molecule SMILES: CCC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.4434, 1.26438, 1.16301
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1153.5986
Zero-point vibrational energy (Hartree): 0.172503
Internal energy at 0 K (Hartree): -403.079496
Internal energy at 298.15 K (Hartree): -403.071872
Enthalpy at 298.15 K (Hartree): -403.070927
Free energy at 298.15 K (Hartree): -403.111596
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1882.9342533411
Atomization energy at 298.15 K (kcal/mol): -1895.925572168
Atomization enthalpy at 298.15 K (kcal/mol): -1907.186848682
Atomization free energy at 298.15 K (kcal/mol): -1746.8288062591