Molecule SMILES: N=C1OC2CC=CCC12
Rotational constants A, B, C (GHz): 3.30637, 1.44764, 1.10697
Dipole moment mu (Debye): 2.6494
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1090.6951
Zero-point vibrational energy (Hartree): 0.150208
Internal energy at 0 K (Hartree): -401.963553
Internal energy at 298.15 K (Hartree): -401.956114
Enthalpy at 298.15 K (Hartree): -401.95517
Free energy at 298.15 K (Hartree): -401.995978
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1810.521597268
Atomization energy at 298.15 K (kcal/mol): -1821.851899772
Atomization enthalpy at 298.15 K (kcal/mol): -1831.927811785
Atomization free energy at 298.15 K (kcal/mol): -1687.991052383