Molecule SMILES: CCC1N(C=O)C1(C)C
Rotational constants A, B, C (GHz): 2.09509, 1.29683, 1.01842
Dipole moment mu (Debye): 3.742
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1322.8827
Zero-point vibrational energy (Hartree): 0.191526
Internal energy at 0 K (Hartree): -404.362101
Internal energy at 298.15 K (Hartree): -404.351573
Enthalpy at 298.15 K (Hartree): -404.350629
Free energy at 298.15 K (Hartree): -404.39718
Heat capacity at 298.15 K (cal/mol K): 38.334
Atomization energy at 0 K (kcal/mol): -2059.928814372
Atomization energy at 298.15 K (kcal/mol): -2072.874952551
Atomization enthalpy at 298.15 K (kcal/mol): -2085.3228485841
Atomization free energy at 298.15 K (kcal/mol): -1912.321754829