Molecule SMILES: C1CN=C(OC1)C(=O)N
Rotational constants A, B, C (GHz): 3.49168, 1.23168, 0.94026
Dipole moment mu (Debye): 3.839
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1216.1092
Zero-point vibrational energy (Hartree): 0.137665
Internal energy at 0 K (Hartree): -455.196508
Internal energy at 298.15 K (Hartree): -455.188095
Enthalpy at 298.15 K (Hartree): -455.187151
Free energy at 298.15 K (Hartree): -455.230139
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1671.422932256
Atomization energy at 298.15 K (kcal/mol): -1681.252233232
Atomization enthalpy at 298.15 K (kcal/mol): -1690.73514924
Atomization free energy at 298.15 K (kcal/mol): -1555.77051352