Molecule SMILES: CC(CO)CCC(N)=O
Rotational constants A, B, C (GHz): 4.12677, 0.61053, 0.54921
Dipole moment mu (Debye): 2.3007
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1986.7509
Zero-point vibrational energy (Hartree): 0.19174
Internal energy at 0 K (Hartree): -441.522955
Internal energy at 298.15 K (Hartree): -441.511415
Enthalpy at 298.15 K (Hartree): -441.510471
Free energy at 298.15 K (Hartree): -441.56135
Heat capacity at 298.15 K (cal/mol K): 40.16
Atomization energy at 0 K (kcal/mol): -2024.1902942951
Atomization energy at 298.15 K (kcal/mol): -2036.500765857
Atomization enthalpy at 298.15 K (kcal/mol): -2048.94866189
Atomization free energy at 298.15 K (kcal/mol): -1878.4080309241