Molecule SMILES: COC1=NCC2CCN12
Rotational constants A, B, C (GHz): 3.21014, 1.42592, 1.10653
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1134.9603
Zero-point vibrational energy (Hartree): 0.161654
Internal energy at 0 K (Hartree): -419.201442
Internal energy at 298.15 K (Hartree): -419.193356
Enthalpy at 298.15 K (Hartree): -419.192411
Free energy at 298.15 K (Hartree): -419.234418
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1810.852294511
Atomization energy at 298.15 K (kcal/mol): -1822.6645239271
Atomization enthalpy at 298.15 K (kcal/mol): -1833.332804436
Atomization free energy at 298.15 K (kcal/mol): -1681.6739192801