Molecule SMILES: CC1(CCN(C1=O)C)C
Rotational constants A, B, C (GHz): 2.42534, 1.4784, 1.1691
Dipole moment mu (Debye): 3.3992
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1185.16
Zero-point vibrational energy (Hartree): 0.19415
Internal energy at 0 K (Hartree): -404.412292
Internal energy at 298.15 K (Hartree): -404.402465
Enthalpy at 298.15 K (Hartree): -404.401521
Free energy at 298.15 K (Hartree): -404.446454
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -2091.424118591
Atomization energy at 298.15 K (kcal/mol): -2104.8101405791
Atomization enthalpy at 298.15 K (kcal/mol): -2117.258036612
Atomization free energy at 298.15 K (kcal/mol): -1943.2416332951