Molecule SMILES: CCOC1=NCCN1
Rotational constants A, B, C (GHz): 6.38787, 1.1354, 0.99232
Dipole moment mu (Debye): 1.5521
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1204.4301
Zero-point vibrational energy (Hartree): 0.155491
Internal energy at 0 K (Hartree): -381.143066
Internal energy at 298.15 K (Hartree): -381.134922
Enthalpy at 298.15 K (Hartree): -381.133978
Free energy at 298.15 K (Hartree): -381.176261
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1678.068880075
Atomization energy at 298.15 K (kcal/mol): -1688.955533716
Atomization enthalpy at 298.15 K (kcal/mol): -1699.032073238
Atomization free energy at 298.15 K (kcal/mol): -1558.15504772