Molecule SMILES: CC12CN3C(CC13)C2O
Rotational constants A, B, C (GHz): 2.28787, 2.11757, 1.54175
Dipole moment mu (Debye): 1.4138
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 954.1175
Zero-point vibrational energy (Hartree): 0.172594
Internal energy at 0 K (Hartree): -403.095194
Internal energy at 298.15 K (Hartree): -403.087567
Enthalpy at 298.15 K (Hartree): -403.086622
Free energy at 298.15 K (Hartree): -403.126619
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1892.784889623
Atomization energy at 298.15 K (kcal/mol): -1905.774325923
Atomization enthalpy at 298.15 K (kcal/mol): -1917.035602437
Atomization free energy at 298.15 K (kcal/mol): -1756.255873966