Molecule SMILES: N=C1OC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 3.04232, 1.65156, 1.28563
Dipole moment mu (Debye): 4.1796
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1007.4343
Zero-point vibrational energy (Hartree): 0.150648
Internal energy at 0 K (Hartree): -401.945063
Internal energy at 298.15 K (Hartree): -401.938
Enthalpy at 298.15 K (Hartree): -401.937056
Free energy at 298.15 K (Hartree): -401.976636
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1798.918955858
Atomization energy at 298.15 K (kcal/mol): -1810.485201746
Atomization enthalpy at 298.15 K (kcal/mol): -1820.561113759
Atomization free energy at 298.15 K (kcal/mol): -1675.853773305