Molecule SMILES: CC1NC(=O)N(C)C1=O
Rotational constants A, B, C (GHz): 2.39986, 1.67535, 1.04578
Dipole moment mu (Debye): 2.1128
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1125.1993
Zero-point vibrational energy (Hartree): 0.1363
Internal energy at 0 K (Hartree): -455.244731
Internal energy at 298.15 K (Hartree): -455.235604
Enthalpy at 298.15 K (Hartree): -455.23466
Free energy at 298.15 K (Hartree): -455.279266
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1701.683298763
Atomization energy at 298.15 K (kcal/mol): -1711.064558313
Atomization enthalpy at 298.15 K (kcal/mol): -1720.547474321
Atomization free energy at 298.15 K (kcal/mol): -1586.598148163