Molecule SMILES: OC1CCC2=C1N=CN2
Rotational constants A, B, C (GHz): 2.96983, 1.60569, 1.14076
Dipole moment mu (Debye): 5.0169
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1050.759
Zero-point vibrational energy (Hartree): 0.139465
Internal energy at 0 K (Hartree): -418.04626
Internal energy at 298.15 K (Hartree): -418.038741
Enthalpy at 298.15 K (Hartree): -418.037797
Free energy at 298.15 K (Hartree): -418.078401
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1713.8168127871
Atomization energy at 298.15 K (kcal/mol): -1724.2077343181
Atomization enthalpy at 298.15 K (kcal/mol): -1733.690650326
Atomization free energy at 298.15 K (kcal/mol): -1597.4854293131