Molecule SMILES: COC1CN=C2NCC12
Rotational constants A, B, C (GHz): 2.98488, 1.41947, 1.13592
Dipole moment mu (Debye): 2.5089
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1124.9027
Zero-point vibrational energy (Hartree): 0.160933
Internal energy at 0 K (Hartree): -419.169176
Internal energy at 298.15 K (Hartree): -419.161067
Enthalpy at 298.15 K (Hartree): -419.160123
Free energy at 298.15 K (Hartree): -419.202008
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1790.605089117
Atomization energy at 298.15 K (kcal/mol): -1802.4028858261
Atomization enthalpy at 298.15 K (kcal/mol): -1813.071793844
Atomization free energy at 298.15 K (kcal/mol): -1661.33635259