Molecule SMILES: O=C1NC=C2C=CCC12
Rotational constants A, B, C (GHz): 3.29271, 1.6019, 1.11768
Dipole moment mu (Debye): 2.9936
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1030.784
Zero-point vibrational energy (Hartree): 0.127044
Internal energy at 0 K (Hartree): -400.798862
Internal energy at 298.15 K (Hartree): -400.791955
Enthalpy at 298.15 K (Hartree): -400.791011
Free energy at 298.15 K (Hartree): -400.830116
Heat capacity at 298.15 K (cal/mol K): 27.518
Atomization energy at 0 K (kcal/mol): -1707.519132463
Atomization energy at 298.15 K (kcal/mol): -1717.406164267
Atomization enthalpy at 298.15 K (kcal/mol): -1726.29608427
Atomization free energy at 298.15 K (kcal/mol): -1597.624736311