Molecule SMILES: CCC12CN1C(C)C2O
Rotational constants A, B, C (GHz): 2.91103, 1.24305, 1.04166
Dipole moment mu (Debye): 1.8474
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1267.4122
Zero-point vibrational energy (Hartree): 0.192817
Internal energy at 0 K (Hartree): -404.31105
Internal energy at 298.15 K (Hartree): -404.301124
Enthalpy at 298.15 K (Hartree): -404.30018
Free energy at 298.15 K (Hartree): -404.345696
Heat capacity at 298.15 K (cal/mol K): 37.065
Atomization energy at 0 K (kcal/mol): -2027.8938524131
Atomization energy at 298.15 K (kcal/mol): -2041.2177510101
Atomization enthalpy at 298.15 K (kcal/mol): -2053.665647043
Atomization free energy at 298.15 K (kcal/mol): -1880.015081473