Molecule SMILES: O=C1NC2C=CCC2=C1
Rotational constants A, B, C (GHz): 4.3776, 1.31269, 1.06641
Dipole moment mu (Debye): 4.5784
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1081.9245
Zero-point vibrational energy (Hartree): 0.127324
Internal energy at 0 K (Hartree): -400.798227
Internal energy at 298.15 K (Hartree): -400.791466
Enthalpy at 298.15 K (Hartree): -400.790522
Free energy at 298.15 K (Hartree): -400.829306
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1707.120664248
Atomization energy at 298.15 K (kcal/mol): -1717.099312366
Atomization enthalpy at 298.15 K (kcal/mol): -1725.989232369
Atomization free energy at 298.15 K (kcal/mol): -1597.116454021