Molecule SMILES: O=CC(C1CN1)C1CN1
Rotational constants A, B, C (GHz): 2.55024, 1.18617, 0.90477
Dipole moment mu (Debye): 1.4931
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1306.9475
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -419.145201
Internal energy at 298.15 K (Hartree): -419.136052
Enthalpy at 298.15 K (Hartree): -419.135108
Free energy at 298.15 K (Hartree): -419.180341
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1775.560560842
Atomization energy at 298.15 K (kcal/mol): -1786.7057481911
Atomization enthalpy at 298.15 K (kcal/mol): -1797.374656209
Atomization free energy at 298.15 K (kcal/mol): -1647.7401150871