Molecule SMILES: OC1CN=CNC(=O)C1
Rotational constants A, B, C (GHz): 2.24735, 1.58846, 0.9706
Dipole moment mu (Debye): 2.041
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1160.2135
Zero-point vibrational energy (Hartree): 0.137755
Internal energy at 0 K (Hartree): -455.181531
Internal energy at 298.15 K (Hartree): -455.173289
Enthalpy at 298.15 K (Hartree): -455.172345
Free energy at 298.15 K (Hartree): -455.214849
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1662.024729963
Atomization energy at 298.15 K (kcal/mol): -1671.9613349781
Atomization enthalpy at 298.15 K (kcal/mol): -1681.444250986
Atomization free energy at 298.15 K (kcal/mol): -1546.17590091