Molecule SMILES: O=C1NC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.87224, 1.66021, 1.13542
Dipole moment mu (Debye): 6.8282
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1019.7897
Zero-point vibrational energy (Hartree): 0.114905
Internal energy at 0 K (Hartree): -453.988261
Internal energy at 298.15 K (Hartree): -453.980867
Enthalpy at 298.15 K (Hartree): -453.979923
Free energy at 298.15 K (Hartree): -454.020579
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1541.0886854471
Atomization energy at 298.15 K (kcal/mol): -1549.780312606
Atomization enthalpy at 298.15 K (kcal/mol): -1558.077236604
Atomization free energy at 298.15 K (kcal/mol): -1437.9833091661