Molecule SMILES: CCC(=O)N1C(C)C1C
Rotational constants A, B, C (GHz): 2.59647, 1.14526, 0.92428
Dipole moment mu (Debye): 3.3738
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1388.7017
Zero-point vibrational energy (Hartree): 0.191712
Internal energy at 0 K (Hartree): -404.366119
Internal energy at 298.15 K (Hartree): -404.355442
Enthalpy at 298.15 K (Hartree): -404.354498
Free energy at 298.15 K (Hartree): -404.40237
Heat capacity at 298.15 K (cal/mol K): 38.101
Atomization energy at 0 K (kcal/mol): -2062.4501455341
Atomization energy at 298.15 K (kcal/mol): -2075.302784872
Atomization enthalpy at 298.15 K (kcal/mol): -2087.750680905
Atomization free energy at 298.15 K (kcal/mol): -1915.5785265391