Molecule SMILES: CC(=O)N(C)C1(CC1)C
Rotational constants A, B, C (GHz): 2.50209, 1.3013, 1.12394
Dipole moment mu (Debye): 3.2251
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1238.0255
Zero-point vibrational energy (Hartree): 0.191782
Internal energy at 0 K (Hartree): -404.369028
Internal energy at 298.15 K (Hartree): -404.358588
Enthalpy at 298.15 K (Hartree): -404.357644
Free energy at 298.15 K (Hartree): -404.404273
Heat capacity at 298.15 K (cal/mol K): 38.368
Atomization energy at 0 K (kcal/mol): -2064.275569215
Atomization energy at 298.15 K (kcal/mol): -2077.276928186
Atomization enthalpy at 298.15 K (kcal/mol): -2089.724824219
Atomization free energy at 298.15 K (kcal/mol): -1916.772676166