Molecule SMILES: Cc1cnoc1C2CC2
Rotational constants A, B, C (GHz): 2.9043, 1.33791, 0.99329
Dipole moment mu (Debye): 3.2758
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1213.1166
Zero-point vibrational energy (Hartree): 0.148016
Internal energy at 0 K (Hartree): -401.942419
Internal energy at 298.15 K (Hartree): -401.934007
Enthalpy at 298.15 K (Hartree): -401.933062
Free energy at 298.15 K (Hartree): -401.976494
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1797.259822062
Atomization energy at 298.15 K (kcal/mol): -1807.979558309
Atomization enthalpy at 298.15 K (kcal/mol): -1818.054842813
Atomization free energy at 298.15 K (kcal/mol): -1675.764667027