Molecule SMILES: CC1(CC1)N(C)C=O
Rotational constants A, B, C (GHz): 3.31588, 1.45425, 1.37235
Dipole moment mu (Debye): 3.8553
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1017.2519
Zero-point vibrational energy (Hartree): 0.164223
Internal energy at 0 K (Hartree): -365.077003
Internal energy at 298.15 K (Hartree): -365.06807
Enthalpy at 298.15 K (Hartree): -365.067126
Free energy at 298.15 K (Hartree): -365.110387
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1785.217924352
Atomization energy at 298.15 K (kcal/mol): -1796.498653645
Atomization enthalpy at 298.15 K (kcal/mol): -1807.168189172
Atomization free energy at 298.15 K (kcal/mol): -1659.045317231