Molecule SMILES: C1CN=C(C(=O)OC1)N
Rotational constants A, B, C (GHz): 2.44255, 1.68696, 1.08153
Dipole moment mu (Debye): 2.6295
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1096.84
Zero-point vibrational energy (Hartree): 0.137972
Internal energy at 0 K (Hartree): -455.182342
Internal energy at 298.15 K (Hartree): -455.174286
Enthalpy at 298.15 K (Hartree): -455.173342
Free energy at 298.15 K (Hartree): -455.215083
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1662.533639762
Atomization energy at 298.15 K (kcal/mol): -1672.586961451
Atomization enthalpy at 298.15 K (kcal/mol): -1682.069877459
Atomization free energy at 298.15 K (kcal/mol): -1546.322738016