Molecule SMILES: CN1C=C(C=O)C2CC12
Rotational constants A, B, C (GHz): 3.53807, 1.18433, 0.945
Dipole moment mu (Debye): 5.9426
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1239.5262
Zero-point vibrational energy (Hartree): 0.148045
Internal energy at 0 K (Hartree): -401.957315
Internal energy at 298.15 K (Hartree): -401.948982
Enthalpy at 298.15 K (Hartree): -401.948038
Free energy at 298.15 K (Hartree): -401.990571
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1806.607196126
Atomization energy at 298.15 K (kcal/mol): -1817.376505584
Atomization enthalpy at 298.15 K (kcal/mol): -1827.452417597
Atomization free energy at 298.15 K (kcal/mol): -1684.59811122