Molecule SMILES: CCC1(C)NC1C=O
Rotational constants A, B, C (GHz): 3.38241, 1.27305, 1.11411
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1144.7574
Zero-point vibrational energy (Hartree): 0.16346
Internal energy at 0 K (Hartree): -365.056053
Internal energy at 298.15 K (Hartree): -365.046932
Enthalpy at 298.15 K (Hartree): -365.045988
Free energy at 298.15 K (Hartree): -365.089987
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1772.071610802
Atomization energy at 298.15 K (kcal/mol): -1783.2343684031
Atomization enthalpy at 298.15 K (kcal/mol): -1793.90390393
Atomization free energy at 298.15 K (kcal/mol): -1646.2441336311