Molecule SMILES: O=C1CN=C2NCC2O1
Rotational constants A, B, C (GHz): 3.64815, 1.47611, 1.12201
Dipole moment mu (Debye): 3.981
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1024.2053
Zero-point vibrational energy (Hartree): 0.114933
Internal energy at 0 K (Hartree): -453.959235
Internal energy at 298.15 K (Hartree): -453.952264
Enthalpy at 298.15 K (Hartree): -453.95132
Free energy at 298.15 K (Hartree): -453.990806
Heat capacity at 298.15 K (cal/mol K): 26.739
Atomization energy at 0 K (kcal/mol): -1522.874609213
Atomization energy at 298.15 K (kcal/mol): -1531.831672679
Atomization enthalpy at 298.15 K (kcal/mol): -1540.128596677
Atomization free energy at 298.15 K (kcal/mol): -1419.3004837091