Molecule SMILES: O=C1NC2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.49536, 1.31847, 1.18743
Dipole moment mu (Debye): 4.5308
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1029.4676
Zero-point vibrational energy (Hartree): 0.126816
Internal energy at 0 K (Hartree): -400.735937
Internal energy at 298.15 K (Hartree): -400.729321
Enthalpy at 298.15 K (Hartree): -400.728377
Free energy at 298.15 K (Hartree): -400.766841
Heat capacity at 298.15 K (cal/mol K): 26.933
Atomization energy at 0 K (kcal/mol): -1668.033128638
Atomization energy at 298.15 K (kcal/mol): -1678.102765561
Atomization enthalpy at 298.15 K (kcal/mol): -1686.992685564
Atomization free energy at 298.15 K (kcal/mol): -1557.919104336