Molecule SMILES: C1CN2C1=NCC2=O
Rotational constants A, B, C (GHz): 3.8356, 2.20008, 1.43612
Dipole moment mu (Debye): 3.5259
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 819.2224
Zero-point vibrational energy (Hartree): 0.1091
Internal energy at 0 K (Hartree): -378.740109
Internal energy at 298.15 K (Hartree): -378.733613
Enthalpy at 298.15 K (Hartree): -378.732669
Free energy at 298.15 K (Hartree): -378.771449
Heat capacity at 298.15 K (cal/mol K): 23.779
Atomization energy at 0 K (kcal/mol): -1425.89497579
Atomization energy at 298.15 K (kcal/mol): -1434.261553287
Atomization enthalpy at 298.15 K (kcal/mol): -1441.966108789
Atomization free energy at 298.15 K (kcal/mol): -1331.559037784