Molecule SMILES: CC1(CN(C1=O)C)C
Rotational constants A, B, C (GHz): 3.08804, 1.66925, 1.44358
Dipole moment mu (Debye): 3.4078
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 989.7983
Zero-point vibrational energy (Hartree): 0.164101
Internal energy at 0 K (Hartree): -365.098349
Internal energy at 298.15 K (Hartree): -365.089176
Enthalpy at 298.15 K (Hartree): -365.088231
Free energy at 298.15 K (Hartree): -365.13183
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1798.612731466
Atomization energy at 298.15 K (kcal/mol): -1809.7428585991
Atomization enthalpy at 298.15 K (kcal/mol): -1820.411766617
Atomization free energy at 298.15 K (kcal/mol): -1672.500992718