Molecule SMILES: O=CCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.52647, 1.14016, 0.91176
Dipole moment mu (Debye): 1.5921
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1309.9837
Zero-point vibrational energy (Hartree): 0.158531
Internal energy at 0 K (Hartree): -419.147576
Internal energy at 298.15 K (Hartree): -419.138575
Enthalpy at 298.15 K (Hartree): -419.137631
Free energy at 298.15 K (Hartree): -419.182216
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1777.0508947171
Atomization energy at 298.15 K (kcal/mol): -1788.2889533981
Atomization enthalpy at 298.15 K (kcal/mol): -1798.957861416
Atomization free energy at 298.15 K (kcal/mol): -1648.916694462