Molecule SMILES: CC1(C=O)N=CN2CC12
Rotational constants A, B, C (GHz): 2.69866, 1.49639, 1.43457
Dipole moment mu (Debye): 2.6371
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 999.8903
Zero-point vibrational energy (Hartree): 0.135593
Internal energy at 0 K (Hartree): -417.996918
Internal energy at 298.15 K (Hartree): -417.988873
Enthalpy at 298.15 K (Hartree): -417.987929
Free energy at 298.15 K (Hartree): -418.029557
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1682.854263709
Atomization energy at 298.15 K (kcal/mol): -1692.915115506
Atomization enthalpy at 298.15 K (kcal/mol): -1702.398031514
Atomization free energy at 298.15 K (kcal/mol): -1566.8353797171