Molecule SMILES: CCC1N(C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.62539, 1.02096, 0.92858
Dipole moment mu (Debye): 3.4037
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1411.9513
Zero-point vibrational energy (Hartree): 0.19062
Internal energy at 0 K (Hartree): -404.336707
Internal energy at 298.15 K (Hartree): -404.32579
Enthalpy at 298.15 K (Hartree): -404.324846
Free energy at 298.15 K (Hartree): -404.373038
Heat capacity at 298.15 K (cal/mol K): 38.734
Atomization energy at 0 K (kcal/mol): -2043.993850826
Atomization energy at 298.15 K (kcal/mol): -2056.695888004
Atomization enthalpy at 298.15 K (kcal/mol): -2069.143784037
Atomization free energy at 298.15 K (kcal/mol): -1897.172432551