Molecule SMILES: O=C1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 5.1827, 1.53343, 1.30528
Dipole moment mu (Debye): 2.7207
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 913.8993
Zero-point vibrational energy (Hartree): 0.120062
Internal energy at 0 K (Hartree): -362.669605
Internal energy at 298.15 K (Hartree): -362.662923
Enthalpy at 298.15 K (Hartree): -362.661979
Free energy at 298.15 K (Hartree): -362.700614
Heat capacity at 298.15 K (cal/mol K): 25.709
Atomization energy at 0 K (kcal/mol): -1530.257252598
Atomization energy at 298.15 K (kcal/mol): -1539.396293674
Atomization enthalpy at 298.15 K (kcal/mol): -1547.693845181
Atomization free energy at 298.15 K (kcal/mol): -1429.3362351461