Molecule SMILES: C1OC1C12CCCC1N2
Rotational constants A, B, C (GHz): 3.40192, 1.2253, 1.10869
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1173.5025
Zero-point vibrational energy (Hartree): 0.17311
Internal energy at 0 K (Hartree): -403.116779
Internal energy at 298.15 K (Hartree): -403.108927
Enthalpy at 298.15 K (Hartree): -403.107983
Free energy at 298.15 K (Hartree): -403.149335
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1906.3296713881
Atomization energy at 298.15 K (kcal/mol): -1919.1779181631
Atomization enthalpy at 298.15 K (kcal/mol): -1930.439822186
Atomization free energy at 298.15 K (kcal/mol): -1770.51036841