Molecule SMILES: O=C1NCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.52268, 1.80222, 1.23911
Dipole moment mu (Debye): 6.7073
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 983.7736
Zero-point vibrational energy (Hartree): 0.114762
Internal energy at 0 K (Hartree): -453.963827
Internal energy at 298.15 K (Hartree): -453.956443
Enthalpy at 298.15 K (Hartree): -453.955499
Free energy at 298.15 K (Hartree): -453.995978
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1525.756130541
Atomization energy at 298.15 K (kcal/mol): -1534.45403279
Atomization enthalpy at 298.15 K (kcal/mol): -1542.750956788
Atomization free energy at 298.15 K (kcal/mol): -1422.545960257