Molecule SMILES: N=C1NC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.49601, 1.77685, 1.1449
Dipole moment mu (Debye): 2.4319
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1034.2672
Zero-point vibrational energy (Hartree): 0.127659
Internal energy at 0 K (Hartree): -434.110292
Internal energy at 298.15 K (Hartree): -434.102943
Enthalpy at 298.15 K (Hartree): -434.101999
Free energy at 298.15 K (Hartree): -434.142232
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1605.393297731
Atomization energy at 298.15 K (kcal/mol): -1615.001715539
Atomization enthalpy at 298.15 K (kcal/mol): -1623.891635542
Atomization free energy at 298.15 K (kcal/mol): -1495.313158915