Molecule SMILES: CCN(C=O)C1CCC1
Rotational constants A, B, C (GHz): 1.99096, 1.30438, 0.92854
Dipole moment mu (Debye): 3.737
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1366.6369
Zero-point vibrational energy (Hartree): 0.194548
Internal energy at 0 K (Hartree): -404.365578
Internal energy at 298.15 K (Hartree): -404.355999
Enthalpy at 298.15 K (Hartree): -404.355055
Free energy at 298.15 K (Hartree): -404.400522
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -2062.1106631651
Atomization energy at 298.15 K (kcal/mol): -2075.652307385
Atomization enthalpy at 298.15 K (kcal/mol): -2088.100203418
Atomization free energy at 298.15 K (kcal/mol): -1914.418889907