Molecule SMILES: O=C1CC2CN2CC=C1
Rotational constants A, B, C (GHz): 2.85683, 1.54368, 1.08797
Dipole moment mu (Debye): 3.1669
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1095.7419
Zero-point vibrational energy (Hartree): 0.14958
Internal energy at 0 K (Hartree): -401.941997
Internal energy at 298.15 K (Hartree): -401.934556
Enthalpy at 298.15 K (Hartree): -401.933612
Free energy at 298.15 K (Hartree): -401.973864
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1796.9950132641
Atomization energy at 298.15 K (kcal/mol): -1808.3240607501
Atomization enthalpy at 298.15 K (kcal/mol): -1818.399972763
Atomization free energy at 298.15 K (kcal/mol): -1674.114318357