Molecule SMILES: COC(=N)N1CCC1=N
Rotational constants A, B, C (GHz): 3.03493, 1.26316, 0.90731
Dipole moment mu (Debye): 1.9135
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1271.6972
Zero-point vibrational energy (Hartree): 0.147974
Internal energy at 0 K (Hartree): -435.272093
Internal energy at 298.15 K (Hartree): -435.262958
Enthalpy at 298.15 K (Hartree): -435.262014
Free energy at 298.15 K (Hartree): -435.306724
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1706.582261526
Atomization energy at 298.15 K (kcal/mol): -1716.8470537481
Atomization enthalpy at 298.15 K (kcal/mol): -1726.922965761
Atomization free energy at 298.15 K (kcal/mol): -1584.819787657