Molecule SMILES: CCC1(C)NC1(C)C=O
Rotational constants A, B, C (GHz): 2.62268, 1.21433, 0.96783
Dipole moment mu (Debye): 2.2756
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1318.8622
Zero-point vibrational energy (Hartree): 0.191351
Internal energy at 0 K (Hartree): -404.350381
Internal energy at 298.15 K (Hartree): -404.339741
Enthalpy at 298.15 K (Hartree): -404.338796
Free energy at 298.15 K (Hartree): -404.386055
Heat capacity at 298.15 K (cal/mol K): 38.735
Atomization energy at 0 K (kcal/mol): -2052.5744088921
Atomization energy at 298.15 K (kcal/mol): -2065.4502660631
Atomization enthalpy at 298.15 K (kcal/mol): -2077.897534587
Atomization free energy at 298.15 K (kcal/mol): -1905.340717204