Molecule SMILES: CN=C1N2CC2CC1=O
Rotational constants A, B, C (GHz): 2.80313, 1.5637, 1.08709
Dipole moment mu (Debye): 2.5741
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1528
Electronic spatial extent r2 (Bohr^2): 1106.7697
Zero-point vibrational energy (Hartree): 0.135585
Internal energy at 0 K (Hartree): -417.999002
Internal energy at 298.15 K (Hartree): -417.990718
Enthalpy at 298.15 K (Hartree): -417.989773
Free energy at 298.15 K (Hartree): -418.032842
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1684.161992465
Atomization energy at 298.15 K (kcal/mol): -1694.0728696111
Atomization enthalpy at 298.15 K (kcal/mol): -1703.55515811
Atomization free energy at 298.15 K (kcal/mol): -1568.896746782