Molecule SMILES: CCC1NC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.40335, 1.19118, 0.99774
Dipole moment mu (Debye): 3.6807
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1335.1322
Zero-point vibrational energy (Hartree): 0.192413
Internal energy at 0 K (Hartree): -404.389569
Internal energy at 298.15 K (Hartree): -404.379173
Enthalpy at 298.15 K (Hartree): -404.378229
Free energy at 298.15 K (Hartree): -404.424745
Heat capacity at 298.15 K (cal/mol K): 38.2
Atomization energy at 0 K (kcal/mol): -2077.165231584
Atomization energy at 298.15 K (kcal/mol): -2090.194200951
Atomization enthalpy at 298.15 K (kcal/mol): -2102.642096984
Atomization free energy at 298.15 K (kcal/mol): -1929.619040414