Molecule SMILES: CC(C)C(=NO)C(=O)N
Rotational constants A, B, C (GHz): 1.7156, 1.59287, 1.00856
Dipole moment mu (Debye): 3.2577
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1251.2244
Zero-point vibrational energy (Hartree): 0.157028
Internal energy at 0 K (Hartree): -456.347492
Internal energy at 298.15 K (Hartree): -456.336926
Enthalpy at 298.15 K (Hartree): -456.335982
Free energy at 298.15 K (Hartree): -456.383697
Heat capacity at 298.15 K (cal/mol K): 38.015
Atomization energy at 0 K (kcal/mol): -1765.824131198
Atomization energy at 298.15 K (kcal/mol): -1776.079510785
Atomization enthalpy at 298.15 K (kcal/mol): -1786.7484188031
Atomization free energy at 298.15 K (kcal/mol): -1638.4159588561