Molecule SMILES: O=CC12CN1CC21CN1
Rotational constants A, B, C (GHz): 2.78441, 1.48567, 1.15821
Dipole moment mu (Debye): 3.2734
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1073.1968
Zero-point vibrational energy (Hartree): 0.135531
Internal energy at 0 K (Hartree): -417.930928
Internal energy at 298.15 K (Hartree): -417.92299
Enthalpy at 298.15 K (Hartree): -417.922046
Free energy at 298.15 K (Hartree): -417.96352
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1641.444944799
Atomization energy at 298.15 K (kcal/mol): -1651.572940059
Atomization enthalpy at 298.15 K (kcal/mol): -1661.055856067
Atomization free energy at 298.15 K (kcal/mol): -1525.3965678841