Molecule SMILES: CCC(=O)NC(=O)NC
Rotational constants A, B, C (GHz): 5.16672, 0.72245, 0.64738
Dipole moment mu (Debye): 6.0932
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1757.0457
Zero-point vibrational energy (Hartree): 0.157173
Internal energy at 0 K (Hartree): -456.415013
Internal energy at 298.15 K (Hartree): -456.404074
Enthalpy at 298.15 K (Hartree): -456.40313
Free energy at 298.15 K (Hartree): -456.452965
Heat capacity at 298.15 K (cal/mol K): 36.713
Atomization energy at 0 K (kcal/mol): -1808.194166387
Atomization energy at 298.15 K (kcal/mol): -1818.215485117
Atomization enthalpy at 298.15 K (kcal/mol): -1828.884393135
Atomization free energy at 298.15 K (kcal/mol): -1681.882252268