Molecule SMILES: COC1=NCC=CCN1
Rotational constants A, B, C (GHz): 3.20239, 1.26887, 0.99266
Dipole moment mu (Debye): 1.7655
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1224.061
Zero-point vibrational energy (Hartree): 0.160455
Internal energy at 0 K (Hartree): -419.209491
Internal energy at 298.15 K (Hartree): -419.200456
Enthalpy at 298.15 K (Hartree): -419.199512
Free energy at 298.15 K (Hartree): -419.243463
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1815.9031144521
Atomization energy at 298.15 K (kcal/mol): -1827.119837827
Atomization enthalpy at 298.15 K (kcal/mol): -1837.788745845
Atomization free energy at 298.15 K (kcal/mol): -1687.3497381851