Molecule SMILES: N=C1OC=C2CCCN12
Rotational constants A, B, C (GHz): 3.19512, 1.63025, 1.11042
Dipole moment mu (Debye): 3.9942
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1058.5663
Zero-point vibrational energy (Hartree): 0.139174
Internal energy at 0 K (Hartree): -418.042354
Internal energy at 298.15 K (Hartree): -418.035057
Enthalpy at 298.15 K (Hartree): -418.034113
Free energy at 298.15 K (Hartree): -418.0743
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1711.365762633
Atomization energy at 298.15 K (kcal/mol): -1721.895991162
Atomization enthalpy at 298.15 K (kcal/mol): -1731.37890717
Atomization free energy at 298.15 K (kcal/mol): -1594.912014904