Molecule SMILES: c1c(nco1)C2CCC2
Rotational constants A, B, C (GHz): 4.85267, 1.005, 0.89402
Dipole moment mu (Debye): 1.2629
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1301.6039
Zero-point vibrational energy (Hartree): 0.150028
Internal energy at 0 K (Hartree): -401.969765
Internal energy at 298.15 K (Hartree): -401.962199
Enthalpy at 298.15 K (Hartree): -401.961255
Free energy at 298.15 K (Hartree): -402.002928
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1814.4196831761
Atomization energy at 298.15 K (kcal/mol): -1825.6702920371
Atomization enthalpy at 298.15 K (kcal/mol): -1835.74620405
Atomization free energy at 298.15 K (kcal/mol): -1692.3522399331