Molecule SMILES: CCC(=NO)C(=O)NC
Rotational constants A, B, C (GHz): 2.57914, 1.11793, 0.79299
Dipole moment mu (Debye): 3.2076
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1452.0702
Zero-point vibrational energy (Hartree): 0.156863
Internal energy at 0 K (Hartree): -456.339621
Internal energy at 298.15 K (Hartree): -456.328934
Enthalpy at 298.15 K (Hartree): -456.32799
Free energy at 298.15 K (Hartree): -456.377337
Heat capacity at 298.15 K (cal/mol K): 37.056
Atomization energy at 0 K (kcal/mol): -1760.8850078591
Atomization energy at 298.15 K (kcal/mol): -1771.064458857
Atomization enthalpy at 298.15 K (kcal/mol): -1781.733366875
Atomization free energy at 298.15 K (kcal/mol): -1634.425001616