Molecule SMILES: OC1CC23COC2C1N3
Rotational constants A, B, C (GHz): 3.76995, 1.40249, 1.33366
Dipole moment mu (Debye): 2.3615
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 996.6503
Zero-point vibrational energy (Hartree): 0.149197
Internal energy at 0 K (Hartree): -438.942591
Internal energy at 298.15 K (Hartree): -438.935653
Enthalpy at 298.15 K (Hartree): -438.934709
Free energy at 298.15 K (Hartree): -438.973571
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1660.6919008471
Atomization energy at 298.15 K (kcal/mol): -1672.335957851
Atomization enthalpy at 298.15 K (kcal/mol): -1682.411869864
Atomization free energy at 298.15 K (kcal/mol): -1536.9985817851