Molecule SMILES: CC(C)N1CC1(C)C=O
Rotational constants A, B, C (GHz): 2.92429, 0.99652, 0.93046
Dipole moment mu (Debye): 3.1056
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1401.1322
Zero-point vibrational energy (Hartree): 0.190572
Internal energy at 0 K (Hartree): -404.342641
Internal energy at 298.15 K (Hartree): -404.332083
Enthalpy at 298.15 K (Hartree): -404.331139
Free energy at 298.15 K (Hartree): -404.378075
Heat capacity at 298.15 K (cal/mol K): 38.605
Atomization energy at 0 K (kcal/mol): -2047.7174892321
Atomization energy at 298.15 K (kcal/mol): -2060.6448021411
Atomization enthalpy at 298.15 K (kcal/mol): -2073.092698174
Atomization free energy at 298.15 K (kcal/mol): -1900.3331953841