Molecule SMILES: Cc1c(nco1)C2CC2
Rotational constants A, B, C (GHz): 3.06236, 1.28933, 0.98325
Dipole moment mu (Debye): 1.6369
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1220.3072
Zero-point vibrational energy (Hartree): 0.148581
Internal energy at 0 K (Hartree): -401.980148
Internal energy at 298.15 K (Hartree): -401.971911
Enthalpy at 298.15 K (Hartree): -401.970966
Free energy at 298.15 K (Hartree): -402.013503
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1820.935109123
Atomization energy at 298.15 K (kcal/mol): -1831.764659445
Atomization enthalpy at 298.15 K (kcal/mol): -1841.839943949
Atomization free energy at 298.15 K (kcal/mol): -1698.988147608