Molecule SMILES: CCC(=NO)CC(=O)N
Rotational constants A, B, C (GHz): 2.47865, 1.03028, 0.81884
Dipole moment mu (Debye): 3.156
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1429.1042
Zero-point vibrational energy (Hartree): 0.157097
Internal energy at 0 K (Hartree): -456.346674
Internal energy at 298.15 K (Hartree): -456.336014
Enthalpy at 298.15 K (Hartree): -456.33507
Free energy at 298.15 K (Hartree): -456.384257
Heat capacity at 298.15 K (cal/mol K): 37.398
Atomization energy at 0 K (kcal/mol): -1765.3108288361
Atomization energy at 298.15 K (kcal/mol): -1775.507222577
Atomization enthalpy at 298.15 K (kcal/mol): -1786.1761305951
Atomization free energy at 298.15 K (kcal/mol): -1638.7673638961