Molecule SMILES: CC1(CO)NC11CCC1
Rotational constants A, B, C (GHz): 3.02409, 1.10899, 0.97261
Dipole moment mu (Debye): 1.7253
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1320.2888
Zero-point vibrational energy (Hartree): 0.193142
Internal energy at 0 K (Hartree): -404.311389
Internal energy at 298.15 K (Hartree): -404.301513
Enthalpy at 298.15 K (Hartree): -404.300569
Free energy at 298.15 K (Hartree): -404.346609
Heat capacity at 298.15 K (cal/mol K): 36.788
Atomization energy at 0 K (kcal/mol): -2028.106577964
Atomization energy at 298.15 K (kcal/mol): -2041.461852011
Atomization enthalpy at 298.15 K (kcal/mol): -2053.909748044
Atomization free energy at 298.15 K (kcal/mol): -1880.58799719