Molecule SMILES: CCC(=NO)C(=O)N
Rotational constants A, B, C (GHz): 2.62891, 1.75955, 1.14087
Dipole moment mu (Debye): 3.2707
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1032.5375
Zero-point vibrational energy (Hartree): 0.128956
Internal energy at 0 K (Hartree): -417.060638
Internal energy at 298.15 K (Hartree): -417.051394
Enthalpy at 298.15 K (Hartree): -417.05045
Free energy at 298.15 K (Hartree): -417.095408
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1490.011335374
Atomization energy at 298.15 K (kcal/mol): -1498.429996118
Atomization enthalpy at 298.15 K (kcal/mol): -1507.32054363
Atomization free energy at 298.15 K (kcal/mol): -1384.2007677941