Molecule SMILES: c1c(nco1)C2CC2
Rotational constants A, B, C (GHz): 6.02861, 1.41429, 1.24091
Dipole moment mu (Debye): 1.3152
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 959.1107
Zero-point vibrational energy (Hartree): 0.120811
Internal energy at 0 K (Hartree): -362.678772
Internal energy at 298.15 K (Hartree): -362.672133
Enthalpy at 298.15 K (Hartree): -362.671189
Free energy at 298.15 K (Hartree): -362.710577
Heat capacity at 298.15 K (cal/mol K): 24.635
Atomization energy at 0 K (kcal/mol): -1536.009627601
Atomization energy at 298.15 K (kcal/mol): -1545.175651564
Atomization enthalpy at 298.15 K (kcal/mol): -1553.473203071
Atomization free energy at 298.15 K (kcal/mol): -1435.5881073131