Molecule SMILES: CN1CC23OC(C12)C3=O
Rotational constants A, B, C (GHz): 4.13051, 1.21722, 1.20982
Dipole moment mu (Debye): 3.0159
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1071.0742
Zero-point vibrational energy (Hartree): 0.122151
Internal energy at 0 K (Hartree): -437.740749
Internal energy at 298.15 K (Hartree): -437.733124
Enthalpy at 298.15 K (Hartree): -437.73218
Free energy at 298.15 K (Hartree): -437.772824
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1534.376849183
Atomization energy at 298.15 K (kcal/mol): -1543.812702016
Atomization enthalpy at 298.15 K (kcal/mol): -1552.702622019
Atomization free energy at 298.15 K (kcal/mol): -1424.741614248