Molecule SMILES: CNC(=O)C(OC)C#N
Rotational constants A, B, C (GHz): 1.87505, 1.32653, 0.9763
Dipole moment mu (Debye): 5.4533
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1287.4034
Zero-point vibrational energy (Hartree): 0.133977
Internal energy at 0 K (Hartree): -455.168111
Internal energy at 298.15 K (Hartree): -455.157808
Enthalpy at 298.15 K (Hartree): -455.156864
Free energy at 298.15 K (Hartree): -455.204537
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -1653.6035591831
Atomization energy at 298.15 K (kcal/mol): -1662.246868149
Atomization enthalpy at 298.15 K (kcal/mol): -1671.729784157
Atomization free energy at 298.15 K (kcal/mol): -1539.705028102