Molecule SMILES: O=CNC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.56479, 1.32005, 1.18152
Dipole moment mu (Debye): 3.5372
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1081.3375
Zero-point vibrational energy (Hartree): 0.148889
Internal energy at 0 K (Hartree): -401.938638
Internal energy at 298.15 K (Hartree): -401.930976
Enthalpy at 298.15 K (Hartree): -401.930032
Free energy at 298.15 K (Hartree): -401.971681
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1794.887210533
Atomization energy at 298.15 K (kcal/mol): -1806.07757853
Atomization enthalpy at 298.15 K (kcal/mol): -1816.153490543
Atomization free energy at 298.15 K (kcal/mol): -1672.74446621