Molecule SMILES: CC(=O)N1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.33516, 1.20034, 1.0975
Dipole moment mu (Debye): 3.6742
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1144.1406
Zero-point vibrational energy (Hartree): 0.147028
Internal energy at 0 K (Hartree): -401.884434
Internal energy at 298.15 K (Hartree): -401.87653
Enthalpy at 298.15 K (Hartree): -401.875586
Free energy at 298.15 K (Hartree): -401.917524
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1760.873712697
Atomization energy at 298.15 K (kcal/mol): -1771.912223516
Atomization enthalpy at 298.15 K (kcal/mol): -1781.988135529
Atomization free energy at 298.15 K (kcal/mol): -1638.7604612971