Molecule SMILES: c1c(nco1)CC2CC2
Rotational constants A, B, C (GHz): 5.15313, 0.8974, 0.79862
Dipole moment mu (Debye): 1.3938
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1415.2704
Zero-point vibrational energy (Hartree): 0.149241
Internal energy at 0 K (Hartree): -401.967361
Internal energy at 298.15 K (Hartree): -401.959461
Enthalpy at 298.15 K (Hartree): -401.958517
Free energy at 298.15 K (Hartree): -402.000911
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1812.91115154
Atomization energy at 298.15 K (kcal/mol): -1823.9521723951
Atomization enthalpy at 298.15 K (kcal/mol): -1834.028084408
Atomization free energy at 298.15 K (kcal/mol): -1691.08655428