Molecule SMILES: CCC(CCO)NC=O
Rotational constants A, B, C (GHz): 1.88139, 1.03758, 0.73316
Dipole moment mu (Debye): 2.5161
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1601.3048
Zero-point vibrational energy (Hartree): 0.192279
Internal energy at 0 K (Hartree): -441.512825
Internal energy at 298.15 K (Hartree): -441.501596
Enthalpy at 298.15 K (Hartree): -441.500651
Free energy at 298.15 K (Hartree): -441.550511
Heat capacity at 298.15 K (cal/mol K): 38.92
Atomization energy at 0 K (kcal/mol): -2017.8336281251
Atomization energy at 298.15 K (kcal/mol): -2030.3392549861
Atomization enthalpy at 298.15 K (kcal/mol): -2042.7865235101
Atomization free energy at 298.15 K (kcal/mol): -1871.606460873