Molecule SMILES: OC12C=CCC1NC2=O
Rotational constants A, B, C (GHz): 2.68471, 1.651, 1.3802
Dipole moment mu (Debye): 3.1529
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 970.6643
Zero-point vibrational energy (Hartree): 0.124809
Internal energy at 0 K (Hartree): -437.913568
Internal energy at 298.15 K (Hartree): -437.905668
Enthalpy at 298.15 K (Hartree): -437.904724
Free energy at 298.15 K (Hartree): -437.946003
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1642.8223270541
Atomization energy at 298.15 K (kcal/mol): -1652.085614912
Atomization enthalpy at 298.15 K (kcal/mol): -1660.975534915
Atomization free energy at 298.15 K (kcal/mol): -1533.4129953591