Molecule SMILES: CCC1(C)NC1CC=O
Rotational constants A, B, C (GHz): 3.4411, 0.77231, 0.70895
Dipole moment mu (Debye): 3.3094
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1672.8939
Zero-point vibrational energy (Hartree): 0.191648
Internal energy at 0 K (Hartree): -404.342782
Internal energy at 298.15 K (Hartree): -404.332202
Enthalpy at 298.15 K (Hartree): -404.331258
Free energy at 298.15 K (Hartree): -404.379426
Heat capacity at 298.15 K (cal/mol K): 37.849
Atomization energy at 0 K (kcal/mol): -2047.805968001
Atomization energy at 298.15 K (kcal/mol): -2060.7194757121
Atomization enthalpy at 298.15 K (kcal/mol): -2073.167371745
Atomization free energy at 298.15 K (kcal/mol): -1901.1809600431