Molecule SMILES: CCC(C)(OC)C(N)=O
Rotational constants A, B, C (GHz): 1.90637, 1.3899, 1.23786
Dipole moment mu (Debye): 3.1846
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1219.0937
Zero-point vibrational energy (Hartree): 0.191109
Internal energy at 0 K (Hartree): -441.521764
Internal energy at 298.15 K (Hartree): -441.510475
Enthalpy at 298.15 K (Hartree): -441.509531
Free energy at 298.15 K (Hartree): -441.55818
Heat capacity at 298.15 K (cal/mol K): 40.712
Atomization energy at 0 K (kcal/mol): -2023.4429310761
Atomization energy at 298.15 K (kcal/mol): -2035.910907397
Atomization enthalpy at 298.15 K (kcal/mol): -2048.35880343
Atomization free energy at 298.15 K (kcal/mol): -1876.418827394