Molecule SMILES: N=C1OCC2CCC2=C1
Rotational constants A, B, C (GHz): 3.74211, 1.33901, 1.03389
Dipole moment mu (Debye): 3.9855
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1141.4829
Zero-point vibrational energy (Hartree): 0.150228
Internal energy at 0 K (Hartree): -401.955443
Internal energy at 298.15 K (Hartree): -401.948124
Enthalpy at 298.15 K (Hartree): -401.94718
Free energy at 298.15 K (Hartree): -401.987178
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1805.432499278
Atomization energy at 298.15 K (kcal/mol): -1816.838102862
Atomization enthalpy at 298.15 K (kcal/mol): -1826.914014875
Atomization free energy at 298.15 K (kcal/mol): -1682.468973183