Molecule SMILES: CC1(CC1)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.54329, 1.26549, 1.07629
Dipole moment mu (Debye): 3.3131
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1266.7781
Zero-point vibrational energy (Hartree): 0.192379
Internal energy at 0 K (Hartree): -404.365912
Internal energy at 298.15 K (Hartree): -404.355384
Enthalpy at 298.15 K (Hartree): -404.354439
Free energy at 298.15 K (Hartree): -404.401405
Heat capacity at 298.15 K (cal/mol K): 38.103
Atomization energy at 0 K (kcal/mol): -2062.320251171
Atomization energy at 298.15 K (kcal/mol): -2075.26638935
Atomization enthalpy at 298.15 K (kcal/mol): -2087.713657874
Atomization free energy at 298.15 K (kcal/mol): -1914.972980354